5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid

C11H13ClO6S — CID 82891231

IUPAC5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(O)CO
InChIInChI=1S/C11H13ClO6S/c1-6-9(11(15)16)2-7(12)3-10(6)19(17,18)5-8(14)4-13/h2-3,8,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyBSLDFCAIMFCIFC-UHFFFAOYSA-N
MW308.74 g/mol
LogP0.47
Rot. Bonds5

About 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid

5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid (PubChem CID 82891231) has the molecular formula C11H13ClO6S and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
PubChem CID82891231
Molecular FormulaC11H13ClO6S
Molecular Weight308.74 g/mol
Exact Mass308.01
IUPAC Name5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(O)CO
InChIInChI=1S/C11H13ClO6S/c1-6-9(11(15)16)2-7(12)3-10(6)19(17,18)5-8(14)4-13/h2-3,8,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyBSLDFCAIMFCIFC-UHFFFAOYSA-N
XLogP0.47
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-2-(methylsulfonyl)benzoic acid
CID 2761055
5-Chloro-3-(chlorosulfonyl)-2-methylbenzoic acid
CID 71757268
5-Chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034366
4-Chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid
CID 22101444
3-chloro-5-[(1R)-1-fluoro-2-hydroxyethyl]sulfonyl-4-methylbenzoic acid
CID 178793874
Methyl 3-chloro-5-(1-fluoro-2-hydroxyethyl)sulfonylbenzoate
CID 178793889
3-Chloro-5-(1-fluoro-2-hydroxyethyl)sulfonyl-4-methylbenzoic acid
CID 178794020
3-chloro-5-[(1S)-1-fluoro-2-hydroxyethyl]sulfinylbenzoic acid
CID 178794072
3-Chloro-5-(1-fluoro-2-hydroxyethyl)sulfonylbenzoic acid
CID 178794083
3-Chloro-5-(2-ethoxy-1-fluoro-2-oxoethyl)sulfonyl-4-methylbenzoic acid
CID 178794409
3-chloro-5-[(1R)-1-fluoro-2-hydroxyethyl]sulfonylbenzoic acid
CID 178794539
4-Chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034374

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid (CID 82891231) is 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(O)CO.
What is the InChIKey of 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid?
The InChIKey is BSLDFCAIMFCIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO6S/c1-6-9(11(15)16)2-7(12)3-10(6)19(17,18)5-8(14)4-13/h2-3,8,13-14H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid?
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid has a molecular weight of 308.74 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid is sourced from PubChem (CID 82891231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).