1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid

C17H20O3S — CID 18989053

IUPAC1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid
SMILESCC1CCCCC1c1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C17H20O3S/c1-12-6-2-4-8-14(12)17-15-9-5-3-7-13(15)10-11-16(17)21(18,19)20/h3,5,7,9-12,14H,2,4,6,8H2,1H3,(H,18,19,20)
InChIKeyPMDVOUCEBASPII-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.38
Rot. Bonds2

About 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid

1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid (PubChem CID 18989053) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid
PubChem CID18989053
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid
SMILESCC1CCCCC1c1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C17H20O3S/c1-12-6-2-4-8-14(12)17-15-9-5-3-7-13(15)10-11-16(17)21(18,19)20/h3,5,7,9-12,14H,2,4,6,8H2,1H3,(H,18,19,20)
InChIKeyPMDVOUCEBASPII-UHFFFAOYSA-N
XLogP4.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid?
The IUPAC name of 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid (CID 18989053) is 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid is CC1CCCCC1c1c(S(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid?
The InChIKey is PMDVOUCEBASPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-12-6-2-4-8-14(12)17-15-9-5-3-7-13(15)10-11-16(17)21(18,19)20/h3,5,7,9-12,14H,2,4,6,8H2,1H3,(H,18,19,20).
What are the key properties of 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid?
1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid has a molecular weight of 304.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 18989053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).