3-(carboxymethylsulfonyl)-4-methylbenzoic acid

C10H10O6S — CID 82365764

IUPAC3-(carboxymethylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H10O6S/c1-6-2-3-7(10(13)14)4-8(6)17(15,16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNUIPSJHREIKKBM-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.55
Rot. Bonds4

About 3-(carboxymethylsulfonyl)-4-methylbenzoic acid

3-(carboxymethylsulfonyl)-4-methylbenzoic acid (PubChem CID 82365764) has the molecular formula C10H10O6S and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-(carboxymethylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(carboxymethylsulfonyl)-4-methylbenzoic acid
PubChem CID82365764
Molecular FormulaC10H10O6S
Molecular Weight258.25 g/mol
Exact Mass258.02
IUPAC Name3-(carboxymethylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H10O6S/c1-6-2-3-7(10(13)14)4-8(6)17(15,16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNUIPSJHREIKKBM-UHFFFAOYSA-N
XLogP0.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323469
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-(carboxymethylsulfonyl)-4-methylbenzoic acid (CID 82365764) is 3-(carboxymethylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(carboxymethylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(carboxymethylsulfonyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)CC(=O)O.
What is the InChIKey of 3-(carboxymethylsulfonyl)-4-methylbenzoic acid?
The InChIKey is NUIPSJHREIKKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6S/c1-6-2-3-7(10(13)14)4-8(6)17(15,16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-(carboxymethylsulfonyl)-4-methylbenzoic acid?
3-(carboxymethylsulfonyl)-4-methylbenzoic acid has a molecular weight of 258.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylsulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 82365764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).