2-methoxy-5-(methylsulfonylmethyl)benzoic acid

C10H12O5S — CID 18464653

IUPAC2-methoxy-5-(methylsulfonylmethyl)benzoic acid
SMILESCOc1ccc(CS(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H12O5S/c1-15-9-4-3-7(6-16(2,13)14)5-8(9)10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyJMNOHDYCONXTNB-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.94
Rot. Bonds4

About 2-methoxy-5-(methylsulfonylmethyl)benzoic acid

2-methoxy-5-(methylsulfonylmethyl)benzoic acid (PubChem CID 18464653) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-methoxy-5-(methylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(methylsulfonylmethyl)benzoic acid
PubChem CID18464653
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-methoxy-5-(methylsulfonylmethyl)benzoic acid
SMILESCOc1ccc(CS(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H12O5S/c1-15-9-4-3-7(6-16(2,13)14)5-8(9)10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyJMNOHDYCONXTNB-UHFFFAOYSA-N
XLogP0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 20721149
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
2-methoxy-5-(2-propoxyethoxymethyl)benzoic acid
CID 65339096
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(methylsulfonylmethyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(methylsulfonylmethyl)benzoic acid (CID 18464653) is 2-methoxy-5-(methylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(methylsulfonylmethyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(methylsulfonylmethyl)benzoic acid is COc1ccc(CS(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(methylsulfonylmethyl)benzoic acid?
The InChIKey is JMNOHDYCONXTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-15-9-4-3-7(6-16(2,13)14)5-8(9)10(11)12/h3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of 2-methoxy-5-(methylsulfonylmethyl)benzoic acid?
2-methoxy-5-(methylsulfonylmethyl)benzoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(methylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 18464653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).