2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol

C15H13Cl3O3S — CID 134876085

IUPAC2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol
SMILESCOc1ccc(Cl)c(C(O)C(Cl)(Cl)S(=O)c2ccccc2)c1
InChIInChI=1S/C15H13Cl3O3S/c1-21-10-7-8-13(16)12(9-10)14(19)15(17,18)22(20)11-5-3-2-4-6-11/h2-9,14,19H,1H3
InChIKeyHJCCREQGFKIICT-UHFFFAOYSA-N
MW379.69 g/mol
LogP4.32
Rot. Bonds5

About 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol

2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol (PubChem CID 134876085) has the molecular formula C15H13Cl3O3S and a molecular weight of 379.69 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol
PubChem CID134876085
Molecular FormulaC15H13Cl3O3S
Molecular Weight379.69 g/mol
Exact Mass377.97
IUPAC Name2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol
SMILESCOc1ccc(Cl)c(C(O)C(Cl)(Cl)S(=O)c2ccccc2)c1
InChIInChI=1S/C15H13Cl3O3S/c1-21-10-7-8-13(16)12(9-10)14(19)15(17,18)22(20)11-5-3-2-4-6-11/h2-9,14,19H,1H3
InChIKeyHJCCREQGFKIICT-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.69
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877550
(2-chloro-4-methoxyphenyl)-(2-chlorophenyl)methanol
CID 61081100
1-chloro-1-(2-chloro-5-methoxyphenyl)propan-2-one
CID 131170136
3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid
CID 129026646
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanol
CID 61081677
1-(2-chloro-5-methoxyphenyl)-2-phenylbutan-1-one
CID 146009638
1-(2-chloro-5-methoxyphenyl)-N-methylethanamine
CID 84733712
3-(2-chloro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823843
(2-chlorophenyl)-(2,5-dimethoxyphenyl)methanamine
CID 43197194
4-(2-chloro-5-methoxyphenyl)benzoic acid
CID 53218398

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol?
The IUPAC name of 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol (CID 134876085) is 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol.
What is the SMILES notation for 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol?
The canonical SMILES for 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol is COc1ccc(Cl)c(C(O)C(Cl)(Cl)S(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol?
The InChIKey is HJCCREQGFKIICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3O3S/c1-21-10-7-8-13(16)12(9-10)14(19)15(17,18)22(20)11-5-3-2-4-6-11/h2-9,14,19H,1H3.
What are the key properties of 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol?
2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol has a molecular weight of 379.69 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol is sourced from PubChem (CID 134876085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).