ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid

C16H20O12S3 — CID 87433563

IUPACethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
SMILESCCS(=O)(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O6S.C7H8O3S.C2H6O3S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3,4)5/h1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);2H2,1H3,(H,3,4,5)
InChIKeyWQBRMXHVQOSXME-UHFFFAOYSA-N
MW500.53 g/mol
LogP1.70
Rot. Bonds5

About ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid

ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid (PubChem CID 87433563) has the molecular formula C16H20O12S3 and a molecular weight of 500.53 g/mol. Its IUPAC name is ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid.

Molecular Properties

Compound Nameethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
PubChem CID87433563
Molecular FormulaC16H20O12S3
Molecular Weight500.53 g/mol
Exact Mass500.01
IUPAC Nameethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
SMILESCCS(=O)(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O6S.C7H8O3S.C2H6O3S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3,4)5/h1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);2H2,1H3,(H,3,4,5)
InChIKeyWQBRMXHVQOSXME-UHFFFAOYSA-N
XLogP1.70
TPSA209.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
benzene;4-methylbenzenesulfonic acid
CID 22637252
formic acid;2-sulfooxybenzoic acid
CID 175322032
4-methylbenzenesulfonic acid
CID 157221593
2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid
CID 87744419
azulene;4-methylbenzenesulfonic acid
CID 172756596
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
benzenesulfonic acid;phthalic acid
CID 175224750
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid?
The IUPAC name of ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid (CID 87433563) is ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid.
What is the SMILES notation for ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid?
The canonical SMILES for ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid is CCS(=O)(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1OS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid?
The InChIKey is WQBRMXHVQOSXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C7H8O3S.C2H6O3S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3,4)5/h1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid?
ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid has a molecular weight of 500.53 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid is sourced from PubChem (CID 87433563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).