4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid

C12H14ClNO5S2 — CID 104655249

IUPAC4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NC2CCS(=O)CC2)c1
InChIInChI=1S/C12H14ClNO5S2/c13-10-2-1-8(12(15)16)7-11(10)21(18,19)14-9-3-5-20(17)6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16)
InChIKeyMTZWHYNZZDGAQY-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.23
Rot. Bonds4

About 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid

4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid (PubChem CID 104655249) has the molecular formula C12H14ClNO5S2 and a molecular weight of 351.83 g/mol. Its IUPAC name is 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid
PubChem CID104655249
Molecular FormulaC12H14ClNO5S2
Molecular Weight351.83 g/mol
Exact Mass351.00
IUPAC Name4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NC2CCS(=O)CC2)c1
InChIInChI=1S/C12H14ClNO5S2/c13-10-2-1-8(12(15)16)7-11(10)21(18,19)14-9-3-5-20(17)6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16)
InChIKeyMTZWHYNZZDGAQY-UHFFFAOYSA-N
XLogP1.23
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(3-methoxycyclopentyl)sulfamoyl]benzoic acid
CID 103091370
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
4-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 23329158
4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69468983
4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
CID 63296325
4-chloro-3-[(2-cyanocyclopentyl)sulfamoyl]benzoic acid
CID 62960903
methyl 4-chloro-3-(piperidin-4-ylsulfamoyl)benzoate
CID 43603231
3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
3-amino-4-(cyclobutylsulfamoyl)benzoic acid
CID 81471279
4-chloro-3-[[(4-hydroxybenzoyl)amino]sulfamoyl]benzoic acid
CID 100820484

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid (CID 104655249) is 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NC2CCS(=O)CC2)c1.
What is the InChIKey of 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid?
The InChIKey is MTZWHYNZZDGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S2/c13-10-2-1-8(12(15)16)7-11(10)21(18,19)14-9-3-5-20(17)6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16).
What are the key properties of 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid?
4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid has a molecular weight of 351.83 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104655249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).