2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid

C15H22O5S — CID 57235535

IUPAC2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid
SMILESCC(C)CCCCCC(=O)c1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C15H22O5S/c1-11(2)6-4-3-5-7-13(16)12-8-9-15(14(17)10-12)21(18,19)20/h8-11,17H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyGQFMRYLADBXHSS-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.43
Rot. Bonds8

About 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid

2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid (PubChem CID 57235535) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid
PubChem CID57235535
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid
SMILESCC(C)CCCCCC(=O)c1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C15H22O5S/c1-11(2)6-4-3-5-7-13(16)12-8-9-15(14(17)10-12)21(18,19)20/h8-11,17H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyGQFMRYLADBXHSS-UHFFFAOYSA-N
XLogP3.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-methyl-1-phenylnonadecan-1-one
CID 141198244
6-methyl-1-phenylheptan-1-one
CID 64505975
potassium;hydride;3-hydroxy-4-sulfobenzoic acid
CID 173217056
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
3-hydroxy-2-nonanoylbenzenesulfonic acid
CID 140985001
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
CID 88746484
4-decanoyl-2-hydroxybenzoic acid
CID 139775580
7-methyl-1-naphthalen-2-ylnonane-1,8-dione
CID 59908425

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid (CID 57235535) is 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid is CC(C)CCCCCC(=O)c1ccc(S(=O)(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid?
The InChIKey is GQFMRYLADBXHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(2)6-4-3-5-7-13(16)12-8-9-15(14(17)10-12)21(18,19)20/h8-11,17H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid?
2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(7-methyloctanoyl)benzenesulfonic acid is sourced from PubChem (CID 57235535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).