(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone

C15H15ClO3S — CID 174352876

IUPAC(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C=CC(Cl)(S(C)(=O)=O)C1
InChIInChI=1S/C15H15ClO3S/c1-11-10-15(16,20(2,18)19)9-8-13(11)14(17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyCIMFNEWQRKMKGP-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.13
Rot. Bonds3

About (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone

(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 174352876) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID174352876
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C=CC(Cl)(S(C)(=O)=O)C1
InChIInChI=1S/C15H15ClO3S/c1-11-10-15(16,20(2,18)19)9-8-13(11)14(17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyCIMFNEWQRKMKGP-UHFFFAOYSA-N
XLogP3.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174398976
(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174392907
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
phenyl-[4-(trimethyl-λ4-sulfanyl)phenyl]methanone
CID 126595551
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 163213259
phenyl-(4-phenylphenyl)methanone
CID 155775877
(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174479044
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 151392692
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 174352876) is (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone is CC1=C(C(=O)c2ccccc2)C=CC(Cl)(S(C)(=O)=O)C1.
What is the InChIKey of (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is CIMFNEWQRKMKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c1-11-10-15(16,20(2,18)19)9-8-13(11)14(17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3.
What are the key properties of (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 310.80 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 174352876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).