2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid

C10H10ClNO4S — CID 79673875

IUPAC2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H10ClNO4S/c1-2-5-17(15,16)12-7-3-4-9(11)8(6-7)10(13)14/h2-4,6,12H,1,5H2,(H,13,14)
InChIKeyKVXZZTUMIDGIRJ-UHFFFAOYSA-N
MW275.71 g/mol
LogP1.97
Rot. Bonds5

About 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid

2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid (PubChem CID 79673875) has the molecular formula C10H10ClNO4S and a molecular weight of 275.71 g/mol. Its IUPAC name is 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
PubChem CID79673875
Molecular FormulaC10H10ClNO4S
Molecular Weight275.71 g/mol
Exact Mass275.00
IUPAC Name2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H10ClNO4S/c1-2-5-17(15,16)12-7-3-4-9(11)8(6-7)10(13)14/h2-4,6,12H,1,5H2,(H,13,14)
InChIKeyKVXZZTUMIDGIRJ-UHFFFAOYSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673185
2-chloro-5-(sulfoamino)benzoic acid
CID 169095231
3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid
CID 107049593
2-chloro-5-(2-methoxypropylsulfonylamino)benzoic acid
CID 136537758
2-chloro-5-(2-naphthalen-1-ylprop-2-enylsulfonylamino)benzoic acid
CID 174452526
2-chloro-5-(cyclopropylsulfonylamino)benzoic acid
CID 62998220
1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557954
2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 166221992
2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79672480
3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
CID 115339509
2-chloro-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 51118457
2-chloro-5-[(2,6-dichloro-3-pyridinyl)sulfonylamino]benzoic acid
CID 51133066

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid (CID 79673875) is 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid is C=CCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid?
The InChIKey is KVXZZTUMIDGIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4S/c1-2-5-17(15,16)12-7-3-4-9(11)8(6-7)10(13)14/h2-4,6,12H,1,5H2,(H,13,14).
What are the key properties of 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid?
2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid has a molecular weight of 275.71 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid is sourced from PubChem (CID 79673875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).