1-phenylethanesulfinate;sulfuric acid

C8H11O6S2- — CID 174523812

IUPAC1-phenylethanesulfinate;sulfuric acid
SMILESCC(c1ccccc1)S(=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C8H10O2S.H2O4S/c1-7(11(9)10)8-5-3-2-4-6-8;1-5(2,3)4/h2-7H,1H3,(H,9,10);(H2,1,2,3,4)/p-1
InChIKeyPWWVZFWMLNLQMY-UHFFFAOYSA-M
MW267.30 g/mol
LogP0.97
Rot. Bonds2

About 1-phenylethanesulfinate;sulfuric acid

1-phenylethanesulfinate;sulfuric acid (PubChem CID 174523812) has the molecular formula C8H11O6S2- and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-phenylethanesulfinate;sulfuric acid.

Molecular Properties

Compound Name1-phenylethanesulfinate;sulfuric acid
PubChem CID174523812
Molecular FormulaC8H11O6S2-
Molecular Weight267.30 g/mol
Exact Mass267.00
IUPAC Name1-phenylethanesulfinate;sulfuric acid
SMILESCC(c1ccccc1)S(=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C8H10O2S.H2O4S/c1-7(11(9)10)8-5-3-2-4-6-8;1-5(2,3)4/h2-7H,1H3,(H,9,10);(H2,1,2,3,4)/p-1
InChIKeyPWWVZFWMLNLQMY-UHFFFAOYSA-M
XLogP0.97
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174640646
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CID 68539443
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CID 18935920
2-phenylpropane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 1-phenylethanesulfinate;sulfuric acid?
The IUPAC name of 1-phenylethanesulfinate;sulfuric acid (CID 174523812) is 1-phenylethanesulfinate;sulfuric acid.
What is the SMILES notation for 1-phenylethanesulfinate;sulfuric acid?
The canonical SMILES for 1-phenylethanesulfinate;sulfuric acid is CC(c1ccccc1)S(=O)[O-].O=S(=O)(O)O.
What is the InChIKey of 1-phenylethanesulfinate;sulfuric acid?
The InChIKey is PWWVZFWMLNLQMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O2S.H2O4S/c1-7(11(9)10)8-5-3-2-4-6-8;1-5(2,3)4/h2-7H,1H3,(H,9,10);(H2,1,2,3,4)/p-1.
What are the key properties of 1-phenylethanesulfinate;sulfuric acid?
1-phenylethanesulfinate;sulfuric acid has a molecular weight of 267.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanesulfinate;sulfuric acid is sourced from PubChem (CID 174523812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).