(5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid

C15H20O4S — CID 174314961

IUPAC(5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid
SMILESCC1(C)CCC(OC(=O)c2ccccc2)C1CS(=O)O
InChIInChI=1S/C15H20O4S/c1-15(2)9-8-13(12(15)10-20(17)18)19-14(16)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,17,18)
InChIKeyXIHHBVZEJSMQGA-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.87
Rot. Bonds4

About (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid

(5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid (PubChem CID 174314961) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid.

Molecular Properties

Compound Name(5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid
PubChem CID174314961
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid
SMILESCC1(C)CCC(OC(=O)c2ccccc2)C1CS(=O)O
InChIInChI=1S/C15H20O4S/c1-15(2)9-8-13(12(15)10-20(17)18)19-14(16)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,17,18)
InChIKeyXIHHBVZEJSMQGA-UHFFFAOYSA-N
XLogP2.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Tert-butylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58226278
2-Benzoyloxy-1,1-difluoropropane-1-sulfonic acid
CID 58226316
2-(4-Butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
1,1-Difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid
CID 58391653
(1,1,1-Trifluoro-3-hydroxysulfanylpropan-2-yl) 4-tert-butylbenzoate
CID 68365261
2-Benzoyloxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 87412901
3-Benzoyloxy-2-fluoropropane-1-sulfonic acid
CID 122692790
4-Fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid
CID 126763449
2-[3,5-Di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061640
2-(3,5-Ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061650
2-(4-Tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061730
3,3,3-Trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid
CID 129061736

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid?
The IUPAC name of (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid (CID 174314961) is (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid.
What is the SMILES notation for (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid?
The canonical SMILES for (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid is CC1(C)CCC(OC(=O)c2ccccc2)C1CS(=O)O.
What is the InChIKey of (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid?
The InChIKey is XIHHBVZEJSMQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(2)9-8-13(12(15)10-20(17)18)19-14(16)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,17,18).
What are the key properties of (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid?
(5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid has a molecular weight of 296.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-2,2-dimethylcyclopentyl)methanesulfinic acid is sourced from PubChem (CID 174314961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).