1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride

C12H10Cl2O2S — CID 87321478

IUPAC1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(Cl)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C12H10Cl2O2S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHQYZAMLWTPYJKA-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.53
Rot. Bonds2

About 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride

1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 87321478) has the molecular formula C12H10Cl2O2S and a molecular weight of 289.18 g/mol. Its IUPAC name is 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID87321478
Molecular FormulaC12H10Cl2O2S
Molecular Weight289.18 g/mol
Exact Mass287.98
IUPAC Name1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(Cl)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C12H10Cl2O2S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHQYZAMLWTPYJKA-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 88793971
disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
CID 87814814
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
N,1-dimethyl-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175218489
CID 172735714
CID 172735714
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
CID 174457167
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride (CID 87321478) is 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1(Cl)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is HQYZAMLWTPYJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O2S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride?
1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 289.18 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 87321478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).