2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid

C15H20O5S — CID 64747948

IUPAC2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)C2CCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H20O5S/c1-10-3-5-11(6-4-10)21(18,19)12-7-8-14(20-2)13(9-12)15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyVRWLMIZCGOACPF-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.75
Rot. Bonds4

About 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid

2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid (PubChem CID 64747948) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
PubChem CID64747948
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)C2CCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H20O5S/c1-10-3-5-11(6-4-10)21(18,19)12-7-8-14(20-2)13(9-12)15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyVRWLMIZCGOACPF-UHFFFAOYSA-N
XLogP2.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid (CID 64747948) is 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid is COc1ccc(S(=O)(=O)C2CCC(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid?
The InChIKey is VRWLMIZCGOACPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-3-5-11(6-4-10)21(18,19)12-7-8-14(20-2)13(9-12)15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid?
2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid is sourced from PubChem (CID 64747948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).