7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride

C20H25ClO3S — CID 25017079

IUPAC7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H25ClO3S/c21-25(22,23)16-8-3-1-2-5-9-18-12-14-20(15-13-18)24-17-19-10-6-4-7-11-19/h4,6-7,10-15H,1-3,5,8-9,16-17H2
InChIKeyWSJMMHZWIIYVHC-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.33
Rot. Bonds11

About 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride

7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride (PubChem CID 25017079) has the molecular formula C20H25ClO3S and a molecular weight of 380.94 g/mol. Its IUPAC name is 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride.

Molecular Properties

Compound Name7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
PubChem CID25017079
Molecular FormulaC20H25ClO3S
Molecular Weight380.94 g/mol
Exact Mass380.12
IUPAC Name7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H25ClO3S/c21-25(22,23)16-8-3-1-2-5-9-18-12-14-20(15-13-18)24-17-19-10-6-4-7-11-19/h4,6-7,10-15H,1-3,5,8-9,16-17H2
InChIKeyWSJMMHZWIIYVHC-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The IUPAC name of 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride (CID 25017079) is 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride.
What is the SMILES notation for 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The canonical SMILES for 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride is O=S(=O)(Cl)CCCCCCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The InChIKey is WSJMMHZWIIYVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3S/c21-25(22,23)16-8-3-1-2-5-9-18-12-14-20(15-13-18)24-17-19-10-6-4-7-11-19/h4,6-7,10-15H,1-3,5,8-9,16-17H2.
What are the key properties of 7-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
7-(4-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-(4-phenylmethoxyphenyl)heptane-1-sulfonyl chloride is sourced from PubChem (CID 25017079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).