7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride

C20H25ClO3S — CID 25017341

IUPAC7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H25ClO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
InChIKeyKIACCMMCOMJSCP-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.33
Rot. Bonds11

About 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride

7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride (PubChem CID 25017341) has the molecular formula C20H25ClO3S and a molecular weight of 380.94 g/mol. Its IUPAC name is 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride.

Molecular Properties

Compound Name7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
PubChem CID25017341
Molecular FormulaC20H25ClO3S
Molecular Weight380.94 g/mol
Exact Mass380.12
IUPAC Name7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H25ClO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
InChIKeyKIACCMMCOMJSCP-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The IUPAC name of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride (CID 25017341) is 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride.
What is the SMILES notation for 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The canonical SMILES for 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride is O=S(=O)(Cl)CCCCCCCc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The InChIKey is KIACCMMCOMJSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2.
What are the key properties of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride has a molecular weight of 380.94 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl chloride is sourced from PubChem (CID 25017341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).