3-carbamoyl-5-chlorosulfonylbenzoic acid

C8H6ClNO5S — CID 43363041

IUPAC3-carbamoyl-5-chlorosulfonylbenzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClNO5S/c9-16(14,15)6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H2,10,11)(H,12,13)
InChIKeyONUSMLVZXXQCTP-UHFFFAOYSA-N
MW263.66 g/mol
LogP0.41
Rot. Bonds3

About 3-carbamoyl-5-chlorosulfonylbenzoic acid

3-carbamoyl-5-chlorosulfonylbenzoic acid (PubChem CID 43363041) has the molecular formula C8H6ClNO5S and a molecular weight of 263.66 g/mol. Its IUPAC name is 3-carbamoyl-5-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-chlorosulfonylbenzoic acid
PubChem CID43363041
Molecular FormulaC8H6ClNO5S
Molecular Weight263.66 g/mol
Exact Mass262.97
IUPAC Name3-carbamoyl-5-chlorosulfonylbenzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClNO5S/c9-16(14,15)6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H2,10,11)(H,12,13)
InChIKeyONUSMLVZXXQCTP-UHFFFAOYSA-N
XLogP0.41
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.66
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
benzene-1,4-dicarboxamide;benzenesulfonyl chloride
CID 175228763
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
3-carbamoyl-5-ethenylbenzoic acid
CID 69341788
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
3-carbamoylbenzoic acid
CID 3014284
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-chlorosulfonylbenzoic acid?
The IUPAC name of 3-carbamoyl-5-chlorosulfonylbenzoic acid (CID 43363041) is 3-carbamoyl-5-chlorosulfonylbenzoic acid.
What is the SMILES notation for 3-carbamoyl-5-chlorosulfonylbenzoic acid?
The canonical SMILES for 3-carbamoyl-5-chlorosulfonylbenzoic acid is NC(=O)c1cc(C(=O)O)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-carbamoyl-5-chlorosulfonylbenzoic acid?
The InChIKey is ONUSMLVZXXQCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5S/c9-16(14,15)6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H2,10,11)(H,12,13).
What are the key properties of 3-carbamoyl-5-chlorosulfonylbenzoic acid?
3-carbamoyl-5-chlorosulfonylbenzoic acid has a molecular weight of 263.66 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-chlorosulfonylbenzoic acid is sourced from PubChem (CID 43363041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).