3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride

C11H13ClFNO4S3 — CID 106428409

IUPAC3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride
SMILESC=CCSCCNS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C11H13ClFNO4S3/c1-2-6-19-7-5-14-21(17,18)11-4-3-9(8-10(11)13)20(12,15)16/h2-4,8,14H,1,5-7H2
InChIKeyCKDVVBCPMJHMMI-UHFFFAOYSA-N
MW373.88 g/mol
LogP1.95
Rot. Bonds8

About 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride

3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride (PubChem CID 106428409) has the molecular formula C11H13ClFNO4S3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride
PubChem CID106428409
Molecular FormulaC11H13ClFNO4S3
Molecular Weight373.88 g/mol
Exact Mass372.97
IUPAC Name3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride
SMILESC=CCSCCNS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C11H13ClFNO4S3/c1-2-6-19-7-5-14-21(17,18)11-4-3-9(8-10(11)13)20(12,15)16/h2-4,8,14H,1,5-7H2
InChIKeyCKDVVBCPMJHMMI-UHFFFAOYSA-N
XLogP1.95
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426830
3-fluoro-N-(2-prop-2-enylsulfanylethyl)pyridine-2-sulfonamide
CID 106427299
3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421
2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 114188227
N-(2-ethylsulfanylethyl)-3,4-difluorobenzenesulfonamide
CID 5100609
4-(2-prop-2-enylsulfanylethylamino)benzenesulfonamide
CID 106430171
4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline
CID 113412222
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106430175
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride (CID 106428409) is 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride is C=CCSCCNS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride?
The InChIKey is CKDVVBCPMJHMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S3/c1-2-6-19-7-5-14-21(17,18)11-4-3-9(8-10(11)13)20(12,15)16/h2-4,8,14H,1,5-7H2.
What are the key properties of 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride?
3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride has a molecular weight of 373.88 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 106428409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).