benzenesulfonic acid;2-carbamoylbenzoic acid

C14H13NO6S — CID 174555047

IUPACbenzenesulfonic acid;2-carbamoylbenzoic acid
SMILESNC(=O)c1ccccc1C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H7NO3.C6H6O3S/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h1-4H,(H2,9,10)(H,11,12);1-5H,(H,7,8,9)
InChIKeyWJWVAEJNSBYWKJ-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.42
Rot. Bonds3

About benzenesulfonic acid;2-carbamoylbenzoic acid

benzenesulfonic acid;2-carbamoylbenzoic acid (PubChem CID 174555047) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is benzenesulfonic acid;2-carbamoylbenzoic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;2-carbamoylbenzoic acid
PubChem CID174555047
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Namebenzenesulfonic acid;2-carbamoylbenzoic acid
SMILESNC(=O)c1ccccc1C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H7NO3.C6H6O3S/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h1-4H,(H2,9,10)(H,11,12);1-5H,(H,7,8,9)
InChIKeyWJWVAEJNSBYWKJ-UHFFFAOYSA-N
XLogP1.42
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;phthalic acid
CID 175224750
CID 67588186
CID 67588186
benzenesulfonic acid
CID 87196622
benzene-1,2-diamine;2-carbamoylbenzoic acid
CID 175046115
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
2-carbamoylbenzoic acid;1,1-dichloroethene
CID 175332262
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
dilithium;hydride;phthalic acid
CID 173011412

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-carbamoylbenzoic acid?
The IUPAC name of benzenesulfonic acid;2-carbamoylbenzoic acid (CID 174555047) is benzenesulfonic acid;2-carbamoylbenzoic acid.
What is the SMILES notation for benzenesulfonic acid;2-carbamoylbenzoic acid?
The canonical SMILES for benzenesulfonic acid;2-carbamoylbenzoic acid is NC(=O)c1ccccc1C(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-carbamoylbenzoic acid?
The InChIKey is WJWVAEJNSBYWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C6H6O3S/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h1-4H,(H2,9,10)(H,11,12);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-carbamoylbenzoic acid?
benzenesulfonic acid;2-carbamoylbenzoic acid has a molecular weight of 323.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-carbamoylbenzoic acid is sourced from PubChem (CID 174555047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).