2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid

C14H17FO5S — CID 107013979

IUPAC2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid
SMILESCS(=O)(=O)C1CCCC(Oc2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C14H17FO5S/c1-21(18,19)10-5-2-4-9(8-10)20-12-7-3-6-11(15)13(12)14(16)17/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,16,17)
InChIKeyKIKHPZZJJIEJHL-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.26
Rot. Bonds4

About 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid

2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid (PubChem CID 107013979) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid
PubChem CID107013979
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid
SMILESCS(=O)(=O)C1CCCC(Oc2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C14H17FO5S/c1-21(18,19)10-5-2-4-9(8-10)20-12-7-3-6-11(15)13(12)14(16)17/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,16,17)
InChIKeyKIKHPZZJJIEJHL-UHFFFAOYSA-N
XLogP2.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 115297907
2-fluoro-6-(oxan-4-yloxy)benzoic acid
CID 79511239
(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 72546528
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene
CID 114320751
2-fluoro-6-(2-methylcyclohexyl)oxybenzoic acid
CID 79511879
1-[3-fluoro-4-(3-methylsulfonylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 107686626
5-amino-2-(3-methylsulfonylcyclohexyl)oxybenzamide
CID 106956107
2-(cyclopentylsulfonylamino)-6-fluorobenzoic acid
CID 113230561
2-amino-6-cyclobutyloxy-3-fluorobenzoic acid
CID 83215642
2-(cyclohexylsulfonylamino)-6-fluorobenzoic acid
CID 61066174
2-cycloheptyloxy-6-fluorobenzenecarbothioamide
CID 79519678
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
The IUPAC name of 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid (CID 107013979) is 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid is CS(=O)(=O)C1CCCC(Oc2cccc(F)c2C(=O)O)C1.
What is the InChIKey of 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
The InChIKey is KIKHPZZJJIEJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-21(18,19)10-5-2-4-9(8-10)20-12-7-3-6-11(15)13(12)14(16)17/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 107013979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).