4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid

C11H14ClNO5S — CID 107216345

IUPAC4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H14ClNO5S/c1-2-8(6-14)13-19(17,18)10-5-7(11(15)16)3-4-9(10)12/h3-5,8,13-14H,2,6H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyBUHWNCWQBUCAIF-QMMMGPOBSA-N
MW307.76 g/mol
LogP1.09
Rot. Bonds6

About 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid

4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid (PubChem CID 107216345) has the molecular formula C11H14ClNO5S and a molecular weight of 307.76 g/mol. Its IUPAC name is 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
PubChem CID107216345
Molecular FormulaC11H14ClNO5S
Molecular Weight307.76 g/mol
Exact Mass307.03
IUPAC Name4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H14ClNO5S/c1-2-8(6-14)13-19(17,18)10-5-7(11(15)16)3-4-9(10)12/h3-5,8,13-14H,2,6H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyBUHWNCWQBUCAIF-QMMMGPOBSA-N
XLogP1.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
2-chloro-5-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868959
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
CID 65193902
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996
4-bromo-2,5-dichloro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 97310075
5-(1-hydroxybutan-2-ylsulfamoyl)thiophene-3-carboxylic acid
CID 43498976
4-bromo-2-chloro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501727
4-chloro-N-[(2S)-1-hydroxybutan-2-yl]pyridine-3-sulfonamide
CID 105061056

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid (CID 107216345) is 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid is CC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is BUHWNCWQBUCAIF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClNO5S/c1-2-8(6-14)13-19(17,18)10-5-7(11(15)16)3-4-9(10)12/h3-5,8,13-14H,2,6H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 307.76 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 107216345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).