2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol

C15H18O5S — CID 159660362

IUPAC2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol
SMILESCc1ccccc1S(=O)(=O)O.OC[C@@H](O)c1ccccc1
InChIInChI=1S/C8H10O2.C7H8O3S/c9-6-8(10)7-4-2-1-3-5-7;1-6-4-2-3-5-7(6)11(8,9)10/h1-5,8-10H,6H2;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
InChIKeyMSSJRSIYTDCKIR-DDWIOCJRSA-N
MW310.37 g/mol
LogP1.95
Rot. Bonds3

About 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol

2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol (PubChem CID 159660362) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol
PubChem CID159660362
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol
SMILESCc1ccccc1S(=O)(=O)O.OC[C@@H](O)c1ccccc1
InChIInChI=1S/C8H10O2.C7H8O3S/c9-6-8(10)7-4-2-1-3-5-7;1-6-4-2-3-5-7(6)11(8,9)10/h1-5,8-10H,6H2;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
InChIKeyMSSJRSIYTDCKIR-DDWIOCJRSA-N
XLogP1.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173271723
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CID 87469588
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
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CID 158380582
2-methylbenzenesulfonic acid;2-methylpropylphosphane
CID 174880191
2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid
CID 174886922
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
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CID 174831179

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol?
The IUPAC name of 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol (CID 159660362) is 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol.
What is the SMILES notation for 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol?
The canonical SMILES for 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol is Cc1ccccc1S(=O)(=O)O.OC[C@@H](O)c1ccccc1.
What is the InChIKey of 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol?
The InChIKey is MSSJRSIYTDCKIR-DDWIOCJRSA-N. The full InChI is InChI=1S/C8H10O2.C7H8O3S/c9-6-8(10)7-4-2-1-3-5-7;1-6-4-2-3-5-7(6)11(8,9)10/h1-5,8-10H,6H2;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1.
What are the key properties of 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol?
2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol has a molecular weight of 310.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol is sourced from PubChem (CID 159660362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).