[4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate

C35H40O6S2 — CID 20625879

IUPAC[4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate
SMILESCC(C)(C1CCC(OS(=O)(=O)c2ccc3ccccc3c2)CC1)C1CCC(OS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C35H40O6S2/c1-35(2,29-13-17-31(18-14-29)40-42(36,37)33-21-11-25-7-3-5-9-27(25)23-33)30-15-19-32(20-16-30)41-43(38,39)34-22-12-26-8-4-6-10-28(26)24-34/h3-12,21-24,29-32H,13-20H2,1-2H3
InChIKeyIPYVYRWWCFYGBN-UHFFFAOYSA-N
MW620.83 g/mol
LogP8.25
Rot. Bonds8

About [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate

[4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate (PubChem CID 20625879) has the molecular formula C35H40O6S2 and a molecular weight of 620.83 g/mol. Its IUPAC name is [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate
PubChem CID20625879
Molecular FormulaC35H40O6S2
Molecular Weight620.83 g/mol
Exact Mass620.23
IUPAC Name[4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate
SMILESCC(C)(C1CCC(OS(=O)(=O)c2ccc3ccccc3c2)CC1)C1CCC(OS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C35H40O6S2/c1-35(2,29-13-17-31(18-14-29)40-42(36,37)33-21-11-25-7-3-5-9-27(25)23-33)30-15-19-32(20-16-30)41-43(38,39)34-22-12-26-8-4-6-10-28(26)24-34/h3-12,21-24,29-32H,13-20H2,1-2H3
InChIKeyIPYVYRWWCFYGBN-UHFFFAOYSA-N
XLogP8.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate?
The IUPAC name of [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate (CID 20625879) is [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate.
What is the SMILES notation for [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate?
The canonical SMILES for [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate is CC(C)(C1CCC(OS(=O)(=O)c2ccc3ccccc3c2)CC1)C1CCC(OS(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate?
The InChIKey is IPYVYRWWCFYGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O6S2/c1-35(2,29-13-17-31(18-14-29)40-42(36,37)33-21-11-25-7-3-5-9-27(25)23-33)30-15-19-32(20-16-30)41-43(38,39)34-22-12-26-8-4-6-10-28(26)24-34/h3-12,21-24,29-32H,13-20H2,1-2H3.
What are the key properties of [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate?
[4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate has a molecular weight of 620.83 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-naphthalen-2-ylsulfonyloxycyclohexyl)propan-2-yl]cyclohexyl] naphthalene-2-sulfonate is sourced from PubChem (CID 20625879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).