2-(3-methylbutyl)benzenesulfinate

C11H15O2S- — CID 70411167

IUPAC2-(3-methylbutyl)benzenesulfinate
SMILESCC(C)CCc1ccccc1S(=O)[O-]
InChIInChI=1S/C11H16O2S/c1-9(2)7-8-10-5-3-4-6-11(10)14(12)13/h3-6,9H,7-8H2,1-2H3,(H,12,13)/p-1
InChIKeyVBMPDSUUGTYDIP-UHFFFAOYSA-M
MW211.31 g/mol
LogP2.51
Rot. Bonds4

About 2-(3-methylbutyl)benzenesulfinate

2-(3-methylbutyl)benzenesulfinate (PubChem CID 70411167) has the molecular formula C11H15O2S- and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-(3-methylbutyl)benzenesulfinate.

Molecular Properties

Compound Name2-(3-methylbutyl)benzenesulfinate
PubChem CID70411167
Molecular FormulaC11H15O2S-
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name2-(3-methylbutyl)benzenesulfinate
SMILESCC(C)CCc1ccccc1S(=O)[O-]
InChIInChI=1S/C11H16O2S/c1-9(2)7-8-10-5-3-4-6-11(10)14(12)13/h3-6,9H,7-8H2,1-2H3,(H,12,13)/p-1
InChIKeyVBMPDSUUGTYDIP-UHFFFAOYSA-M
XLogP2.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)benzenesulfinate?
The IUPAC name of 2-(3-methylbutyl)benzenesulfinate (CID 70411167) is 2-(3-methylbutyl)benzenesulfinate.
What is the SMILES notation for 2-(3-methylbutyl)benzenesulfinate?
The canonical SMILES for 2-(3-methylbutyl)benzenesulfinate is CC(C)CCc1ccccc1S(=O)[O-].
What is the InChIKey of 2-(3-methylbutyl)benzenesulfinate?
The InChIKey is VBMPDSUUGTYDIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2S/c1-9(2)7-8-10-5-3-4-6-11(10)14(12)13/h3-6,9H,7-8H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 2-(3-methylbutyl)benzenesulfinate?
2-(3-methylbutyl)benzenesulfinate has a molecular weight of 211.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)benzenesulfinate is sourced from PubChem (CID 70411167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).