3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid

C10H14O4S — CID 115037807

IUPAC3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
SMILESCC(Cc1cccc(O)c1)CS(=O)(=O)O
InChIInChI=1S/C10H14O4S/c1-8(7-15(12,13)14)5-9-3-2-4-10(11)6-9/h2-4,6,8,11H,5,7H2,1H3,(H,12,13,14)
InChIKeyAFYFMAITCQMNHU-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.46
Rot. Bonds4

About 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid

3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid (PubChem CID 115037807) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
PubChem CID115037807
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
SMILESCC(Cc1cccc(O)c1)CS(=O)(=O)O
InChIInChI=1S/C10H14O4S/c1-8(7-15(12,13)14)5-9-3-2-4-10(11)6-9/h2-4,6,8,11H,5,7H2,1H3,(H,12,13,14)
InChIKeyAFYFMAITCQMNHU-UHFFFAOYSA-N
XLogP1.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-methylpropyl)sulfonylmethyl]phenol
CID 81196409
3-(2-sulfanylpropyl)phenol
CID 115013475
3-(2-nitropropyl)phenol
CID 55250663
3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
CID 142337153
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
3-(3-hydroxy-2-methylpentyl)phenol
CID 19426978
3-[2-[methyl(propan-2-yl)amino]ethyl]phenol
CID 167492179
3-(3-hydroxyphenyl)-2-methoxypropanal
CID 105438620
3-[2-(4-aminophenyl)propyl]phenol
CID 70385210
(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamide
CID 20638149
1-(3-hydroxyphenyl)-N-methylmethanesulfonamide
CID 170337441

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid (CID 115037807) is 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid is CC(Cc1cccc(O)c1)CS(=O)(=O)O.
What is the InChIKey of 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid?
The InChIKey is AFYFMAITCQMNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-8(7-15(12,13)14)5-9-3-2-4-10(11)6-9/h2-4,6,8,11H,5,7H2,1H3,(H,12,13,14).
What are the key properties of 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid?
3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid has a molecular weight of 230.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 115037807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).