3-(4-chlorophenyl)propane-1-sulfonate

C9H10ClO3S- — CID 23047341

IUPAC3-(4-chlorophenyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClO3S/c10-9-5-3-8(4-6-9)2-1-7-14(11,12)13/h3-6H,1-2,7H2,(H,11,12,13)/p-1
InChIKeyJBWULTOMCDOCDD-UHFFFAOYSA-M
MW233.70 g/mol
LogP1.82
Rot. Bonds4

About 3-(4-chlorophenyl)propane-1-sulfonate

3-(4-chlorophenyl)propane-1-sulfonate (PubChem CID 23047341) has the molecular formula C9H10ClO3S- and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-chlorophenyl)propane-1-sulfonate
PubChem CID23047341
Molecular FormulaC9H10ClO3S-
Molecular Weight233.70 g/mol
Exact Mass233.00
IUPAC Name3-(4-chlorophenyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClO3S/c10-9-5-3-8(4-6-9)2-1-7-14(11,12)13/h3-6H,1-2,7H2,(H,11,12,13)/p-1
InChIKeyJBWULTOMCDOCDD-UHFFFAOYSA-M
XLogP1.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)propane-1-sulfonyl chloride
CID 23081194
lithium 3-(4-ethenylphenyl)propane-1-sulfonate
CID 58983822
2-[3-(4-chlorophenyl)propylsulfonyl]ethanol
CID 71972664
3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine
CID 170878584
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
sodium 4-(4-ethenylphenyl)butane-1-sulfonate
CID 132599727
sodium 6-(4-ethenylphenyl)hexane-1-sulfonate
CID 166153146
3-[3-(4-chlorophenyl)propylsulfonyl]-2-methyloxolane
CID 75431964
(2S,3S)-3-[3-(4-chlorophenyl)propylsulfonyl]-2-methyloxolane
CID 97326442
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate
CID 86632451

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propane-1-sulfonate?
The IUPAC name of 3-(4-chlorophenyl)propane-1-sulfonate (CID 23047341) is 3-(4-chlorophenyl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-chlorophenyl)propane-1-sulfonate?
The canonical SMILES for 3-(4-chlorophenyl)propane-1-sulfonate is O=S(=O)([O-])CCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propane-1-sulfonate?
The InChIKey is JBWULTOMCDOCDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11ClO3S/c10-9-5-3-8(4-6-9)2-1-7-14(11,12)13/h3-6H,1-2,7H2,(H,11,12,13)/p-1.
What are the key properties of 3-(4-chlorophenyl)propane-1-sulfonate?
3-(4-chlorophenyl)propane-1-sulfonate has a molecular weight of 233.70 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propane-1-sulfonate is sourced from PubChem (CID 23047341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).