1-phenylethanesulfonic acid;hydrochloride

C8H11ClO3S — CID 174640646

IUPAC1-phenylethanesulfonic acid;hydrochloride
SMILESCC(c1ccccc1)S(=O)(=O)O.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-7(12(9,10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,9,10,11);1H
InChIKeyRVQDTQAEROFUEV-UHFFFAOYSA-N
MW222.69 g/mol
LogP2.06
Rot. Bonds2

About 1-phenylethanesulfonic acid;hydrochloride

1-phenylethanesulfonic acid;hydrochloride (PubChem CID 174640646) has the molecular formula C8H11ClO3S and a molecular weight of 222.69 g/mol. Its IUPAC name is 1-phenylethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-phenylethanesulfonic acid;hydrochloride
PubChem CID174640646
Molecular FormulaC8H11ClO3S
Molecular Weight222.69 g/mol
Exact Mass222.01
IUPAC Name1-phenylethanesulfonic acid;hydrochloride
SMILESCC(c1ccccc1)S(=O)(=O)O.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-7(12(9,10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,9,10,11);1H
InChIKeyRVQDTQAEROFUEV-UHFFFAOYSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.69
LogP ≤ 52.06
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

1-phenylethanesulfonic acid
CID 10997746
cumene;sulfurochloridic acid
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(1R,2S)-2-amino-1-phenylpropane-1-sulfonic acid
CID 96955814
(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
CID 50914072
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
phenyl(phosphanyl)methanesulfonic acid
CID 150026989
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
(1R)-1-phenyl-N-propan-2-ylethanesulfonamide
CID 172528563
2-phenylpropane-1-sulfonic acid
CID 18989058
CID 175933001
CID 175933001
(4-methylphenyl)-phenylmethanesulfonic acid
CID 22237748
1-phenylethanesulfinate;sulfuric acid
CID 174523812

Frequently Asked Questions

What is the IUPAC name of 1-phenylethanesulfonic acid;hydrochloride?
The IUPAC name of 1-phenylethanesulfonic acid;hydrochloride (CID 174640646) is 1-phenylethanesulfonic acid;hydrochloride.
What is the SMILES notation for 1-phenylethanesulfonic acid;hydrochloride?
The canonical SMILES for 1-phenylethanesulfonic acid;hydrochloride is CC(c1ccccc1)S(=O)(=O)O.Cl.
What is the InChIKey of 1-phenylethanesulfonic acid;hydrochloride?
The InChIKey is RVQDTQAEROFUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.ClH/c1-7(12(9,10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,9,10,11);1H.
What are the key properties of 1-phenylethanesulfonic acid;hydrochloride?
1-phenylethanesulfonic acid;hydrochloride has a molecular weight of 222.69 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanesulfonic acid;hydrochloride is sourced from PubChem (CID 174640646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).