2-phenylpropane-1-sulfonic acid

C9H12O3S — CID 18989058

IUPAC2-phenylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11,12)
InChIKeyDBGTXNFSAQUINV-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.68
Rot. Bonds3

About 2-phenylpropane-1-sulfonic acid

2-phenylpropane-1-sulfonic acid (PubChem CID 18989058) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-phenylpropane-1-sulfonic acid
PubChem CID18989058
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2-phenylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11,12)
InChIKeyDBGTXNFSAQUINV-UHFFFAOYSA-N
XLogP1.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
2-(4-hydroxyphenyl)propane-1-sulfonic acid
CID 115029578
2-(2-phenylpropylsulfonyl)acetic acid
CID 141376765
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80690137
2-[(2R)-2-phenylpropyl]sulfonylpropan-2-amine
CID 68807261
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
N-(3-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686189
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
1-phenylethanesulfonic acid
CID 10997746
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropane-1-sulfonic acid?
The IUPAC name of 2-phenylpropane-1-sulfonic acid (CID 18989058) is 2-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 2-phenylpropane-1-sulfonic acid?
The canonical SMILES for 2-phenylpropane-1-sulfonic acid is CC(CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-phenylpropane-1-sulfonic acid?
The InChIKey is DBGTXNFSAQUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11,12).
What are the key properties of 2-phenylpropane-1-sulfonic acid?
2-phenylpropane-1-sulfonic acid has a molecular weight of 200.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 18989058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).