4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H16F2O4S — CID 106499930

IUPAC4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CS(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C14H16F2O4S/c15-10-1-2-12(11(16)7-10)21(20)8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18)
InChIKeyDMXUUKIDCOPOEY-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.08
Rot. Bonds4

About 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499930) has the molecular formula C14H16F2O4S and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499930
Molecular FormulaC14H16F2O4S
Molecular Weight318.34 g/mol
Exact Mass318.07
IUPAC Name4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CS(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C14H16F2O4S/c15-10-1-2-12(11(16)7-10)21(20)8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18)
InChIKeyDMXUUKIDCOPOEY-UHFFFAOYSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499930) is 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CS(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is DMXUUKIDCOPOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4S/c15-10-1-2-12(11(16)7-10)21(20)8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18).
What are the key properties of 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).