(1-methoxycarbonylcyclohexyl)methanesulfinic acid

C9H16O4S — CID 165454849

IUPAC(1-methoxycarbonylcyclohexyl)methanesulfinic acid
SMILESCOC(=O)C1(CS(=O)O)CCCCC1
InChIInChI=1S/C9H16O4S/c1-13-8(10)9(7-14(11)12)5-3-2-4-6-9/h2-7H2,1H3,(H,11,12)
InChIKeyDVGWQFKEAKFPQR-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.33
Rot. Bonds3

About (1-methoxycarbonylcyclohexyl)methanesulfinic acid

(1-methoxycarbonylcyclohexyl)methanesulfinic acid (PubChem CID 165454849) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (1-methoxycarbonylcyclohexyl)methanesulfinic acid.

Molecular Properties

Compound Name(1-methoxycarbonylcyclohexyl)methanesulfinic acid
PubChem CID165454849
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(1-methoxycarbonylcyclohexyl)methanesulfinic acid
SMILESCOC(=O)C1(CS(=O)O)CCCCC1
InChIInChI=1S/C9H16O4S/c1-13-8(10)9(7-14(11)12)5-3-2-4-6-9/h2-7H2,1H3,(H,11,12)
InChIKeyDVGWQFKEAKFPQR-UHFFFAOYSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-methoxycarbonylcyclohexyl)methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxycarbonyloxetan-3-yl)methanesulfinic acid
CID 165455383
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
CID 58815101
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 1-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
CID 58947950
methyl 1-(2-methylprop-2-enyl)cyclopentane-1-carboxylate
CID 123177343
methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 58928118
4-(1-methoxycarbonylcyclohexyl)butanoic acid
CID 142915955
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
methyl 1-(aminomethyl)cyclobutane-1-carboxylate;hydrochloride
CID 43811188
methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate
CID 165452807

Frequently Asked Questions

What is the IUPAC name of (1-methoxycarbonylcyclohexyl)methanesulfinic acid?
The IUPAC name of (1-methoxycarbonylcyclohexyl)methanesulfinic acid (CID 165454849) is (1-methoxycarbonylcyclohexyl)methanesulfinic acid.
What is the SMILES notation for (1-methoxycarbonylcyclohexyl)methanesulfinic acid?
The canonical SMILES for (1-methoxycarbonylcyclohexyl)methanesulfinic acid is COC(=O)C1(CS(=O)O)CCCCC1.
What is the InChIKey of (1-methoxycarbonylcyclohexyl)methanesulfinic acid?
The InChIKey is DVGWQFKEAKFPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-13-8(10)9(7-14(11)12)5-3-2-4-6-9/h2-7H2,1H3,(H,11,12).
What are the key properties of (1-methoxycarbonylcyclohexyl)methanesulfinic acid?
(1-methoxycarbonylcyclohexyl)methanesulfinic acid has a molecular weight of 220.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycarbonylcyclohexyl)methanesulfinic acid is sourced from PubChem (CID 165454849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).