4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid

C12H14ClNO5S — CID 63246612

IUPAC4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NS(=O)(=O)CC2CCCO2)c1
InChIInChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)14-20(17,18)7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyIKGSXDCDSHXNTM-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.96
Rot. Bonds5

About 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid

4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid (PubChem CID 63246612) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
PubChem CID63246612
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NS(=O)(=O)CC2CCCO2)c1
InChIInChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)14-20(17,18)7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyIKGSXDCDSHXNTM-UHFFFAOYSA-N
XLogP1.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 63247049
3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 138044031
3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 136513692
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
N-(2-chloro-4-iodophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113238115
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
3-chloro-4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247341
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 136562330
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
4,5-difluoro-2-(oxolan-2-ylmethylsulfonylamino)benzamide
CID 127266011

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid (CID 63246612) is 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid is O=C(O)c1ccc(Cl)c(NS(=O)(=O)CC2CCCO2)c1.
What is the InChIKey of 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The InChIKey is IKGSXDCDSHXNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)14-20(17,18)7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63246612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).