2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid

C14H17ClO3S — CID 113371873

IUPAC2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
SMILESCC1CCC(S(=O)c2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H17ClO3S/c1-9-2-4-10(5-3-9)19(18)11-6-7-13(15)12(8-11)14(16)17/h6-10H,2-5H2,1H3,(H,16,17)
InChIKeyQOFXVNIQZAUEGO-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.72
Rot. Bonds3

About 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid

2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid (PubChem CID 113371873) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
PubChem CID113371873
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
SMILESCC1CCC(S(=O)c2ccc(Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H17ClO3S/c1-9-2-4-10(5-3-9)19(18)11-6-7-13(15)12(8-11)14(16)17/h6-10H,2-5H2,1H3,(H,16,17)
InChIKeyQOFXVNIQZAUEGO-UHFFFAOYSA-N
XLogP3.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid?
The IUPAC name of 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid (CID 113371873) is 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid?
The canonical SMILES for 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid is CC1CCC(S(=O)c2ccc(Cl)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid?
The InChIKey is QOFXVNIQZAUEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-9-2-4-10(5-3-9)19(18)11-6-7-13(15)12(8-11)14(16)17/h6-10H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid?
2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid has a molecular weight of 300.81 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid is sourced from PubChem (CID 113371873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).