1-cyclohexylnaphthalene-2-sulfonate

C16H17O3S- — CID 18989047

IUPAC1-cyclohexylnaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccccc2c1C1CCCCC1
InChIInChI=1S/C16H18O3S/c17-20(18,19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13/h4-6,9-11,13H,1-3,7-8H2,(H,17,18,19)/p-1
InChIKeyDFXMGTWFSGTXJZ-UHFFFAOYSA-M
MW289.38 g/mol
LogP3.79
Rot. Bonds2

About 1-cyclohexylnaphthalene-2-sulfonate

1-cyclohexylnaphthalene-2-sulfonate (PubChem CID 18989047) has the molecular formula C16H17O3S- and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-cyclohexylnaphthalene-2-sulfonate.

Molecular Properties

Compound Name1-cyclohexylnaphthalene-2-sulfonate
PubChem CID18989047
Molecular FormulaC16H17O3S-
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name1-cyclohexylnaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccccc2c1C1CCCCC1
InChIInChI=1S/C16H18O3S/c17-20(18,19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13/h4-6,9-11,13H,1-3,7-8H2,(H,17,18,19)/p-1
InChIKeyDFXMGTWFSGTXJZ-UHFFFAOYSA-M
XLogP3.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid
CID 18989053
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
cis-(1R,2R)-2-(2-cyclohexylnaphthalen-1-yl)cyclohexan-1-ol
CID 139705994
1-cyclohexyl-2-(1-methylcycloprop-2-en-1-yl)naphthalene
CID 163489570
3-cyclopentylphenanthrene
CID 173264329
azane;2-cyclohexyl-1-nitrosonaphthalene
CID 88719595
2-cyclopentylnaphthalene-1-thiol
CID 67281948
1-cyclopropylnaphthalen-2-amine
CID 170561306
[1-(2-cyclohexylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 155147383
N-cyclohexylnaphthalene-1-sulfonamide
CID 3812052
calcium anthracene-1,2-disulfonate
CID 166518917

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylnaphthalene-2-sulfonate?
The IUPAC name of 1-cyclohexylnaphthalene-2-sulfonate (CID 18989047) is 1-cyclohexylnaphthalene-2-sulfonate.
What is the SMILES notation for 1-cyclohexylnaphthalene-2-sulfonate?
The canonical SMILES for 1-cyclohexylnaphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2ccccc2c1C1CCCCC1.
What is the InChIKey of 1-cyclohexylnaphthalene-2-sulfonate?
The InChIKey is DFXMGTWFSGTXJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18O3S/c17-20(18,19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13/h4-6,9-11,13H,1-3,7-8H2,(H,17,18,19)/p-1.
What are the key properties of 1-cyclohexylnaphthalene-2-sulfonate?
1-cyclohexylnaphthalene-2-sulfonate has a molecular weight of 289.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylnaphthalene-2-sulfonate is sourced from PubChem (CID 18989047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).