2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol

C9H13ClO3S — CID 140976804

IUPAC2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
SMILESCC1(S(=O)(=O)C(O)CCl)C=CC=CC1
InChIInChI=1S/C9H13ClO3S/c1-9(5-3-2-4-6-9)14(12,13)8(11)7-10/h2-5,8,11H,6-7H2,1H3
InChIKeyHNYGRVQOODUGMC-UHFFFAOYSA-N
MW236.72 g/mol
LogP1.23
Rot. Bonds3

About 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol

2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol (PubChem CID 140976804) has the molecular formula C9H13ClO3S and a molecular weight of 236.72 g/mol. Its IUPAC name is 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol.

Molecular Properties

Compound Name2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
PubChem CID140976804
Molecular FormulaC9H13ClO3S
Molecular Weight236.72 g/mol
Exact Mass236.03
IUPAC Name2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
SMILESCC1(S(=O)(=O)C(O)CCl)C=CC=CC1
InChIInChI=1S/C9H13ClO3S/c1-9(5-3-2-4-6-9)14(12,13)8(11)7-10/h2-5,8,11H,6-7H2,1H3
InChIKeyHNYGRVQOODUGMC-UHFFFAOYSA-N
XLogP1.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 51.23
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

1-(6-Fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
CID 140988573
1-(1-Chloroethylsulfonyl)-2-[1-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol
CID 21243995
1-(2-Chloroethylsulfonyl)-3-[2-(1-ethenylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]propan-2-ol
CID 70389160

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
The IUPAC name of 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol (CID 140976804) is 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol.
What is the SMILES notation for 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
The canonical SMILES for 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol is CC1(S(=O)(=O)C(O)CCl)C=CC=CC1.
What is the InChIKey of 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
The InChIKey is HNYGRVQOODUGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3S/c1-9(5-3-2-4-6-9)14(12,13)8(11)7-10/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol has a molecular weight of 236.72 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol is sourced from PubChem (CID 140976804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).