(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone

C13H15ClO5S — CID 64913790

IUPAC(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCOc1cc(Cl)c(C(=O)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H15ClO5S/c1-18-11-5-9(10(14)6-12(11)19-2)13(15)8-3-4-20(16,17)7-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGUHUEJWVDVQFOV-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.97
Rot. Bonds4

About (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone

(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 64913790) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID64913790
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Name(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCOc1cc(Cl)c(C(=O)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H15ClO5S/c1-18-11-5-9(10(14)6-12(11)19-2)13(15)8-3-4-20(16,17)7-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGUHUEJWVDVQFOV-UHFFFAOYSA-N
XLogP1.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911293
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
(4-chloro-2,5-dimethoxyphenyl)-cyclopropylmethanone
CID 82268057
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
6-chloro-5-(1,1-dioxothiolane-3-carbonyl)-1,3-dihydroindol-2-one
CID 64911304
(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64906044
azetidin-3-yl-(2,5-dichloro-4-methoxyphenyl)methanone
CID 116916762
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
CID 62390362
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
CID 18090481
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone (CID 64913790) is (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone is COc1cc(Cl)c(C(=O)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is GUHUEJWVDVQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-18-11-5-9(10(14)6-12(11)19-2)13(15)8-3-4-20(16,17)7-8/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 318.78 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 64913790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).