[2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate

C16H20ClO4S- — CID 174372437

IUPAC[2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate
SMILESCCC(=O)OC(c1ccc(CS(=O)[O-])c(Cl)c1)C1CCCC1
InChIInChI=1S/C16H21ClO4S/c1-2-15(18)21-16(11-5-3-4-6-11)12-7-8-13(10-22(19)20)14(17)9-12/h7-9,11,16H,2-6,10H2,1H3,(H,19,20)/p-1
InChIKeyZJVUFTOOILYJLU-UHFFFAOYSA-M
MW343.85 g/mol
LogP3.90
Rot. Bonds6

About [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate

[2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate (PubChem CID 174372437) has the molecular formula C16H20ClO4S- and a molecular weight of 343.85 g/mol. Its IUPAC name is [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate
PubChem CID174372437
Molecular FormulaC16H20ClO4S-
Molecular Weight343.85 g/mol
Exact Mass343.08
IUPAC Name[2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate
SMILESCCC(=O)OC(c1ccc(CS(=O)[O-])c(Cl)c1)C1CCCC1
InChIInChI=1S/C16H21ClO4S/c1-2-15(18)21-16(11-5-3-4-6-11)12-7-8-13(10-22(19)20)14(17)9-12/h7-9,11,16H,2-6,10H2,1H3,(H,19,20)/p-1
InChIKeyZJVUFTOOILYJLU-UHFFFAOYSA-M
XLogP3.90
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate?
The IUPAC name of [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate (CID 174372437) is [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate.
What is the SMILES notation for [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate?
The canonical SMILES for [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate is CCC(=O)OC(c1ccc(CS(=O)[O-])c(Cl)c1)C1CCCC1.
What is the InChIKey of [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate?
The InChIKey is ZJVUFTOOILYJLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21ClO4S/c1-2-15(18)21-16(11-5-3-4-6-11)12-7-8-13(10-22(19)20)14(17)9-12/h7-9,11,16H,2-6,10H2,1H3,(H,19,20)/p-1.
What are the key properties of [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate?
[2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate has a molecular weight of 343.85 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate is sourced from PubChem (CID 174372437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).