benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol

C18H21ClO4S — CID 88840608

IUPACbenzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol
SMILESO=S(=O)(O)c1ccccc1.OC1CCC(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H15ClO.C6H6O3S/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9;7-10(8,9)6-4-2-1-3-5-6/h1-3,8-9,12,14H,4-7H2;1-5H,(H,7,8,9)
InChIKeyKDWDFOOAXSJPPP-UHFFFAOYSA-N
MW368.88 g/mol
LogP4.29
Rot. Bonds2

About benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol

benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol (PubChem CID 88840608) has the molecular formula C18H21ClO4S and a molecular weight of 368.88 g/mol. Its IUPAC name is benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol.

Molecular Properties

Compound Namebenzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol
PubChem CID88840608
Molecular FormulaC18H21ClO4S
Molecular Weight368.88 g/mol
Exact Mass368.08
IUPAC Namebenzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol
SMILESO=S(=O)(O)c1ccccc1.OC1CCC(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H15ClO.C6H6O3S/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9;7-10(8,9)6-4-2-1-3-5-6/h1-3,8-9,12,14H,4-7H2;1-5H,(H,7,8,9)
InChIKeyKDWDFOOAXSJPPP-UHFFFAOYSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-phenylcycloheptan-1-ol
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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol?
The IUPAC name of benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol (CID 88840608) is benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol.
What is the SMILES notation for benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol?
The canonical SMILES for benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol is O=S(=O)(O)c1ccccc1.OC1CCC(c2cccc(Cl)c2)CC1.
What is the InChIKey of benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol?
The InChIKey is KDWDFOOAXSJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO.C6H6O3S/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9;7-10(8,9)6-4-2-1-3-5-6/h1-3,8-9,12,14H,4-7H2;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol?
benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol has a molecular weight of 368.88 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol is sourced from PubChem (CID 88840608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).