7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride

C20H25ClO3S — CID 25017342

IUPAC7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCCc1ccccc1OCc1ccccc1
InChIInChI=1S/C20H25ClO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2
InChIKeyVFNANICQTWXKCU-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.33
Rot. Bonds11

About 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride

7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride (PubChem CID 25017342) has the molecular formula C20H25ClO3S and a molecular weight of 380.94 g/mol. Its IUPAC name is 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride.

Molecular Properties

Compound Name7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
PubChem CID25017342
Molecular FormulaC20H25ClO3S
Molecular Weight380.94 g/mol
Exact Mass380.12
IUPAC Name7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCCc1ccccc1OCc1ccccc1
InChIInChI=1S/C20H25ClO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2
InChIKeyVFNANICQTWXKCU-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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Related Compounds

5-(2-phenylmethoxyphenyl)pentane-1-sulfonyl fluoride
CID 25017347
4-phenylbutane-1-sulfonyl chloride
CID 13237419
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid
CID 67764114
1-ethyl-2-[(4-ethylphenyl)methoxy]benzene
CID 64764755
4-[3-(2-phenylmethoxyphenyl)propyl]morpholine
CID 170869183
3-[2-[(3-chlorophenyl)methoxy]phenyl]propan-1-amine
CID 170878755
2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803
1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane
CID 155721797
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
6-[(2-bromophenyl)methoxy]hexane-1-sulfonyl chloride
CID 82826539

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The IUPAC name of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride (CID 25017342) is 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride.
What is the SMILES notation for 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The canonical SMILES for 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride is O=S(=O)(Cl)CCCCCCCc1ccccc1OCc1ccccc1.
What is the InChIKey of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
The InChIKey is VFNANICQTWXKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2.
What are the key properties of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride?
7-(2-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-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride is sourced from PubChem (CID 25017342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).