5-methylcyclohexa-2,4-diene-1-sulfinate

C7H9O2S- — CID 147475921

IUPAC5-methylcyclohexa-2,4-diene-1-sulfinate
SMILESCC1=CC=CC(S(=O)[O-])C1
InChIInChI=1S/C7H10O2S/c1-6-3-2-4-7(5-6)10(8)9/h2-4,7H,5H2,1H3,(H,8,9)/p-1
InChIKeyPKKMAIKKTFJJDS-UHFFFAOYSA-M
MW157.21 g/mol
LogP1.14
Rot. Bonds1

About 5-methylcyclohexa-2,4-diene-1-sulfinate

5-methylcyclohexa-2,4-diene-1-sulfinate (PubChem CID 147475921) has the molecular formula C7H9O2S- and a molecular weight of 157.21 g/mol. Its IUPAC name is 5-methylcyclohexa-2,4-diene-1-sulfinate.

Molecular Properties

Compound Name5-methylcyclohexa-2,4-diene-1-sulfinate
PubChem CID147475921
Molecular FormulaC7H9O2S-
Molecular Weight157.21 g/mol
Exact Mass157.03
IUPAC Name5-methylcyclohexa-2,4-diene-1-sulfinate
SMILESCC1=CC=CC(S(=O)[O-])C1
InChIInChI=1S/C7H10O2S/c1-6-3-2-4-7(5-6)10(8)9/h2-4,7H,5H2,1H3,(H,8,9)/p-1
InChIKeyPKKMAIKKTFJJDS-UHFFFAOYSA-M
XLogP1.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.14
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 5-methylcyclohexa-2,4-diene-1-sulfinate?
The IUPAC name of 5-methylcyclohexa-2,4-diene-1-sulfinate (CID 147475921) is 5-methylcyclohexa-2,4-diene-1-sulfinate.
What is the SMILES notation for 5-methylcyclohexa-2,4-diene-1-sulfinate?
The canonical SMILES for 5-methylcyclohexa-2,4-diene-1-sulfinate is CC1=CC=CC(S(=O)[O-])C1.
What is the InChIKey of 5-methylcyclohexa-2,4-diene-1-sulfinate?
The InChIKey is PKKMAIKKTFJJDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O2S/c1-6-3-2-4-7(5-6)10(8)9/h2-4,7H,5H2,1H3,(H,8,9)/p-1.
What are the key properties of 5-methylcyclohexa-2,4-diene-1-sulfinate?
5-methylcyclohexa-2,4-diene-1-sulfinate has a molecular weight of 157.21 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohexa-2,4-diene-1-sulfinate is sourced from PubChem (CID 147475921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).