2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid

C18H20O7S — CID 57123947

IUPAC2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid
SMILESCCC(COS(=O)(=O)c1cccc(C)c1)Oc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H20O7S/c1-3-13(25-14-7-8-16(18(20)21)17(19)10-14)11-24-26(22,23)15-6-4-5-12(2)9-15/h4-10,13,19H,3,11H2,1-2H3,(H,20,21)
InChIKeyPXIOFNSKLBBYFP-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.96
Rot. Bonds8

About 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid

2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid (PubChem CID 57123947) has the molecular formula C18H20O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid
PubChem CID57123947
Molecular FormulaC18H20O7S
Molecular Weight380.42 g/mol
Exact Mass380.09
IUPAC Name2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid
SMILESCCC(COS(=O)(=O)c1cccc(C)c1)Oc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H20O7S/c1-3-13(25-14-7-8-16(18(20)21)17(19)10-14)11-24-26(22,23)15-6-4-5-12(2)9-15/h4-10,13,19H,3,11H2,1-2H3,(H,20,21)
InChIKeyPXIOFNSKLBBYFP-UHFFFAOYSA-N
XLogP2.96
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate
CID 89439653
decyl 3-methylbenzenesulfonate
CID 174294135
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
CID 19106206
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid?
The IUPAC name of 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid (CID 57123947) is 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid is CCC(COS(=O)(=O)c1cccc(C)c1)Oc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid?
The InChIKey is PXIOFNSKLBBYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7S/c1-3-13(25-14-7-8-16(18(20)21)17(19)10-14)11-24-26(22,23)15-6-4-5-12(2)9-15/h4-10,13,19H,3,11H2,1-2H3,(H,20,21).
What are the key properties of 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid?
2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid has a molecular weight of 380.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid is sourced from PubChem (CID 57123947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).