1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol

C14H18ClFO3S — CID 75395477

IUPAC1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol
SMILESO=S(=O)(Cc1ccc(F)cc1Cl)CC1(O)CCCCC1
InChIInChI=1S/C14H18ClFO3S/c15-13-8-12(16)5-4-11(13)9-20(18,19)10-14(17)6-2-1-3-7-14/h4-5,8,17H,1-3,6-7,9-10H2
InChIKeyJAINJOOSMNDBIY-UHFFFAOYSA-N
MW320.81 g/mol
LogP3.09
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol

1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol (PubChem CID 75395477) has the molecular formula C14H18ClFO3S and a molecular weight of 320.81 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol
PubChem CID75395477
Molecular FormulaC14H18ClFO3S
Molecular Weight320.81 g/mol
Exact Mass320.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol
SMILESO=S(=O)(Cc1ccc(F)cc1Cl)CC1(O)CCCCC1
InChIInChI=1S/C14H18ClFO3S/c15-13-8-12(16)5-4-11(13)9-20(18,19)10-14(17)6-2-1-3-7-14/h4-5,8,17H,1-3,6-7,9-10H2
InChIKeyJAINJOOSMNDBIY-UHFFFAOYSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol (CID 75395477) is 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol is O=S(=O)(Cc1ccc(F)cc1Cl)CC1(O)CCCCC1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol?
The InChIKey is JAINJOOSMNDBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO3S/c15-13-8-12(16)5-4-11(13)9-20(18,19)10-14(17)6-2-1-3-7-14/h4-5,8,17H,1-3,6-7,9-10H2.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol?
1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol has a molecular weight of 320.81 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 75395477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).