(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol

C12H15ClO4S — CID 64904786

IUPAC(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCOc1ccc(C(O)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H15ClO4S/c1-17-11-3-2-8(6-10(11)13)12(14)9-4-5-18(15,16)7-9/h2-3,6,9,12,14H,4-5,7H2,1H3
InChIKeyCRQCEFDEKSNLJP-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.82
Rot. Bonds3

About (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol

(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 64904786) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID64904786
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCOc1ccc(C(O)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H15ClO4S/c1-17-11-3-2-8(6-10(11)13)12(14)9-4-5-18(15,16)7-9/h2-3,6,9,12,14H,4-5,7H2,1H3
InChIKeyCRQCEFDEKSNLJP-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-methoxyphenyl)-cycloheptylmethanol
CID 62590019
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
(3-chloro-4-methoxyphenyl)-(3-methylcyclohexyl)methanol
CID 65026372
3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
CID 62131365
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
(4-chloro-3-methoxyphenyl)-cyclopentylmethanol
CID 79699326
(3-chloro-4-methoxyphenyl)-(3-ethylcyclohexyl)methanol
CID 65026921
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904360
2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid
CID 43131153
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol (CID 64904786) is (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol is COc1ccc(C(O)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is CRQCEFDEKSNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-17-11-3-2-8(6-10(11)13)12(14)9-4-5-18(15,16)7-9/h2-3,6,9,12,14H,4-5,7H2,1H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 290.77 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 64904786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).