1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene

C14H19ClO4S2 — CID 7027908

IUPAC1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene
SMILESCS(=O)(=O)[C@H]1CCCC[C@H]1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO4S2/c1-20(16,17)13-4-2-3-5-14(13)21(18,19)10-11-6-8-12(15)9-7-11/h6-9,13-14H,2-5,10H2,1H3/t13-,14+/m0/s1
InChIKeyNKMPYQWYMVLRHE-UONOGXRCSA-N
MW350.89 g/mol
LogP2.61
Rot. Bonds4

About 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene

1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene (PubChem CID 7027908) has the molecular formula C14H19ClO4S2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene
PubChem CID7027908
Molecular FormulaC14H19ClO4S2
Molecular Weight350.89 g/mol
Exact Mass350.04
IUPAC Name1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene
SMILESCS(=O)(=O)[C@H]1CCCC[C@H]1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO4S2/c1-20(16,17)13-4-2-3-5-14(13)21(18,19)10-11-6-8-12(15)9-7-11/h6-9,13-14H,2-5,10H2,1H3/t13-,14+/m0/s1
InChIKeyNKMPYQWYMVLRHE-UONOGXRCSA-N
XLogP2.61
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylsulfonyl]-N-methylcyclopentan-1-amine
CID 114792023
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine
CID 114792007
[3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium
CID 7241687
2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine
CID 114792080
3-[(4-chlorophenyl)methylsulfonyl]cyclopentan-1-amine
CID 114792054
3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine
CID 114792094
2-benzylsulfonyl-N-methylcyclohexan-1-amine
CID 64644766
1-(4-chlorophenyl)-N-ethyl-N-(oxan-2-ylmethyl)methanesulfonamide
CID 131952531
[4-(cyclopentylsulfonylmethyl)phenyl]methanol
CID 110004765
2-[(4-chlorophenyl)methylsulfonyl]-N-cyclohexyl-N-methylacetamide
CID 78852588
(4-chlorophenyl)methanesulfonic acid
CID 13354140
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene?
The IUPAC name of 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene (CID 7027908) is 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene.
What is the SMILES notation for 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene?
The canonical SMILES for 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene is CS(=O)(=O)[C@H]1CCCC[C@H]1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene?
The InChIKey is NKMPYQWYMVLRHE-UONOGXRCSA-N. The full InChI is InChI=1S/C14H19ClO4S2/c1-20(16,17)13-4-2-3-5-14(13)21(18,19)10-11-6-8-12(15)9-7-11/h6-9,13-14H,2-5,10H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene?
1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene has a molecular weight of 350.89 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene is sourced from PubChem (CID 7027908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).