4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate

C13H17ClFNO4S — CID 81454421

IUPAC4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
SMILESCC(C)CCCOC(=O)c1cc(S(N)(=O)=O)cc(F)c1Cl
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)4-3-5-20-13(17)10-6-9(21(16,18)19)7-11(15)12(10)14/h6-8H,3-5H2,1-2H3,(H2,16,18,19)
InChIKeyCVJBJCIKGCNICT-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.72
Rot. Bonds6

About 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate

4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate (PubChem CID 81454421) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
PubChem CID81454421
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
SMILESCC(C)CCCOC(=O)c1cc(S(N)(=O)=O)cc(F)c1Cl
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)4-3-5-20-13(17)10-6-9(21(16,18)19)7-11(15)12(10)14/h6-8H,3-5H2,1-2H3,(H2,16,18,19)
InChIKeyCVJBJCIKGCNICT-UHFFFAOYSA-N
XLogP2.72
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
2-chloro-3-fluoro-N-methyl-5-sulfamoylbenzamide
CID 81454798
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
2-chloro-3-fluoro-N-(1-methoxybutan-2-yl)-5-sulfamoylbenzamide
CID 81454215
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate
CID 107101090
4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate
CID 65381474
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376051

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate?
The IUPAC name of 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate (CID 81454421) is 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate is CC(C)CCCOC(=O)c1cc(S(N)(=O)=O)cc(F)c1Cl.
What is the InChIKey of 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate?
The InChIKey is CVJBJCIKGCNICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-8(2)4-3-5-20-13(17)10-6-9(21(16,18)19)7-11(15)12(10)14/h6-8H,3-5H2,1-2H3,(H2,16,18,19).
What are the key properties of 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate?
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate has a molecular weight of 337.80 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 81454421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).