3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid

C16H20O4S — CID 81436656

IUPAC3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC1CC2CCC1C2
InChIInChI=1S/C16H20O4S/c1-10-14(16(17)18)3-2-4-15(10)21(19,20)9-13-8-11-5-6-12(13)7-11/h2-4,11-13H,5-9H2,1H3,(H,17,18)
InChIKeyDYJFTIVTMHMPCM-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.90
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid

3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid (PubChem CID 81436656) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid
PubChem CID81436656
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC1CC2CCC1C2
InChIInChI=1S/C16H20O4S/c1-10-14(16(17)18)3-2-4-15(10)21(19,20)9-13-8-11-5-6-12(13)7-11/h2-4,11-13H,5-9H2,1H3,(H,17,18)
InChIKeyDYJFTIVTMHMPCM-UHFFFAOYSA-N
XLogP2.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
CID 63681993
3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
CID 81435979
3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743647
2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 81444629
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline
CID 79561506
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbenzamide
CID 63687523
2-(2-bicyclo[2.2.1]heptanylmethylamino)-6-methylpyridine-3-carboxylic acid
CID 63685394

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid (CID 81436656) is 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid?
The InChIKey is DYJFTIVTMHMPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-10-14(16(17)18)3-2-4-15(10)21(19,20)9-13-8-11-5-6-12(13)7-11/h2-4,11-13H,5-9H2,1H3,(H,17,18).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid?
3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid is sourced from PubChem (CID 81436656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).