4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid

Formula:C12H15NO4S CAS:1000018-48-3 ChemrytIQ

PropertyValue
Casrn1000018-48-3
MolName4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid
MolecularFormulaC12H15NO4S
SmilesCS(c(ccc(C(O)=O)c1)c1N1CCCC1)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKSPQRLYMDRXWCPI-UHFFFAOYSA-N
CanonicalSyTyLFyf5e411ab8ff77399
TotalMolweight269.32
Molweight269.32
MonoisotopicMass269.072179
CLogP0.6377
CLogS-2.768
H Acceptors5
H Donors1
TotalSurfaceArea190.04
Relative PSA0.30662
PolarSurfaceArea83.06
Druglikeness1.5148
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.44444
Molecula Flexibility0.41858
Molecular Complexity0.77245
Fragments1
Non HAtoms18
NonCHAtoms6
Electronegative Atoms6
Rotatable Bond3
Rings Closures2
Small Rings2
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms8
Symmetricatoms3
Amines1
Aromatic Amines1
AcidicOxygens1
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
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100-46-9nonenonenoneC7H9N107.155-2.0712 ChemrytIQ
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100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951 ChemrytIQ
100021-46-3nonenonenoneC9H11NO2165.191-3.1955 ChemrytIQ
1000339-33-2nonenonenoneC10H11NClF199.6550.76 ChemrytIQ
100007-67-8highnonelowC5H7OClF2156.559-12.702 ChemrytIQ
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100-39-0highhighnoneC7H7Br171.037-7.8241 ChemrytIQ
1000269-66-8nonenonenoneC12H20N4220.3190.5423 ChemrytIQ
1000-46-0nonenonenoneC7H18Ge174.83-4.6976 ChemrytIQ
100009-88-9nonenonenoneC18H45N7359.604-4.1108 ChemrytIQ
100-64-1highhighnoneC6H11NO113.159-6.4182 ChemrytIQ
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731 ChemrytIQ
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333 ChemrytIQ
1000269-67-9nonenonenoneC13H22N4234.3460.99367 ChemrytIQ
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405 ChemrytIQ
10001-30-6nonenonenoneC17H14O4282.294-0.8408 ChemrytIQ
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075 ChemrytIQ
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78 ChemrytIQ
1000-83-5lowhighhighC2H6N2OS106.149-2.264 ChemrytIQ
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322 ChemrytIQ
100-45-8nonenonehighC7H9N107.155-10.018 ChemrytIQ
100005-12-7nonenonelowC11H10NCl191.662.2675 ChemrytIQ
100003-81-4highhighnoneC8H7N2OClS214.6761.4208 ChemrytIQ
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874 ChemrytIQ
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356 ChemrytIQ
100-17-4nonenonenoneC7H7NO3153.137-7.2945 ChemrytIQ
10-31-2001nonenonenoneC21H28NO6P421.428-10.542 ChemrytIQ
10001-13-5nonenonehighC12H22N2O210.323.9217 ChemrytIQ
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756 ChemrytIQ
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142 ChemrytIQ
100-14-1highhighlowC7H6NO2Cl171.583-7.5061 ChemrytIQ
100004-54-4nonehighnoneC4H8Te183.708-3.9699 ChemrytIQ
100-50-5nonenonehighC7H10O110.155-9.6048 ChemrytIQ
1000-82-4lowhighhighC2H6N2O290.08160.41759 ChemrytIQ
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916 ChemrytIQ
100-44-7highhighnoneC7H7Cl126.586-2.365 ChemrytIQ
100-74-3highnonehighC6H13NO115.1753.7593 ChemrytIQ
100009-23-2nonenonehighC17H22226.362-9.7346 ChemrytIQ
100-15-2nonehighnoneC7H8N2O2152.153-5.7806 ChemrytIQ
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ
100013-07-8nonenonenoneC18H32B.Li259.263-11.013 ChemrytIQ
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216 ChemrytIQ
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981 ChemrytIQ
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943 ChemrytIQ
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137 ChemrytIQ
100010-00-2nonenonenoneC20H23NO5357.405-3.7157 ChemrytIQ
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575 ChemrytIQ
100008-36-4nonenonenoneC17H22O2258.36-5.6379 ChemrytIQ
100-13-0nonenonelowC8H7NO2149.149-10.212 ChemrytIQ
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988 ChemrytIQ
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937 ChemrytIQ
1000339-31-0nonenonehighC12H16NCl209.7190.65299 ChemrytIQ
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926 ChemrytIQ
100-57-2highlowlowC6H6OHg294.703-2.3891 ChemrytIQ
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356 ChemrytIQ