3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid

C11H12ClNO7S — CID 7745996

IUPAC3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
SMILESC[C@H](O)[C@@H](NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClNO7S/c1-5(14)9(11(17)18)13-21(19,20)8-4-6(10(15)16)2-3-7(8)12/h2-5,9,13-14H,1H3,(H,15,16)(H,17,18)/t5-,9+/m0/s1
InChIKeyDOYNNVXSRGDMPK-SSDLBLMSSA-N
MW337.74 g/mol
LogP0.15
Rot. Bonds6

About 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid

3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid (PubChem CID 7745996) has the molecular formula C11H12ClNO7S and a molecular weight of 337.74 g/mol. Its IUPAC name is 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
PubChem CID7745996
Molecular FormulaC11H12ClNO7S
Molecular Weight337.74 g/mol
Exact Mass337.00
IUPAC Name3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
SMILESC[C@H](O)[C@@H](NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClNO7S/c1-5(14)9(11(17)18)13-21(19,20)8-4-6(10(15)16)2-3-7(8)12/h2-5,9,13-14H,1H3,(H,15,16)(H,17,18)/t5-,9+/m0/s1
InChIKeyDOYNNVXSRGDMPK-SSDLBLMSSA-N
XLogP0.15
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 114517798
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327
4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69466886
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43084117
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
(2S,3R)-2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828747
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid (CID 7745996) is 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid is C[C@H](O)[C@@H](NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O.
What is the InChIKey of 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is DOYNNVXSRGDMPK-SSDLBLMSSA-N. The full InChI is InChI=1S/C11H12ClNO7S/c1-5(14)9(11(17)18)13-21(19,20)8-4-6(10(15)16)2-3-7(8)12/h2-5,9,13-14H,1H3,(H,15,16)(H,17,18)/t5-,9+/m0/s1.
What are the key properties of 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid?
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid has a molecular weight of 337.74 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 7745996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).