4-(4-ethylcyclohexyl)sulfinylbenzoic acid

C15H20O3S — CID 64774653

IUPAC4-(4-ethylcyclohexyl)sulfinylbenzoic acid
SMILESCCC1CCC(S(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H20O3S/c1-2-11-3-7-13(8-4-11)19(18)14-9-5-12(6-10-14)15(16)17/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyKDXMFQHUSFSBEX-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.46
Rot. Bonds4

About 4-(4-ethylcyclohexyl)sulfinylbenzoic acid

4-(4-ethylcyclohexyl)sulfinylbenzoic acid (PubChem CID 64774653) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(4-ethylcyclohexyl)sulfinylbenzoic acid.

Molecular Properties

Compound Name4-(4-ethylcyclohexyl)sulfinylbenzoic acid
PubChem CID64774653
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name4-(4-ethylcyclohexyl)sulfinylbenzoic acid
SMILESCCC1CCC(S(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H20O3S/c1-2-11-3-7-13(8-4-11)19(18)14-9-5-12(6-10-14)15(16)17/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyKDXMFQHUSFSBEX-UHFFFAOYSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclohexyl)sulfinylbenzoic acid?
The IUPAC name of 4-(4-ethylcyclohexyl)sulfinylbenzoic acid (CID 64774653) is 4-(4-ethylcyclohexyl)sulfinylbenzoic acid.
What is the SMILES notation for 4-(4-ethylcyclohexyl)sulfinylbenzoic acid?
The canonical SMILES for 4-(4-ethylcyclohexyl)sulfinylbenzoic acid is CCC1CCC(S(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(4-ethylcyclohexyl)sulfinylbenzoic acid?
The InChIKey is KDXMFQHUSFSBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-2-11-3-7-13(8-4-11)19(18)14-9-5-12(6-10-14)15(16)17/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(4-ethylcyclohexyl)sulfinylbenzoic acid?
4-(4-ethylcyclohexyl)sulfinylbenzoic acid has a molecular weight of 280.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexyl)sulfinylbenzoic acid is sourced from PubChem (CID 64774653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).