4-chloro-3-prop-2-ynylsulfonylbenzoic acid

C10H7ClO4S — CID 43140976

IUPAC4-chloro-3-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H7ClO4S/c1-2-5-16(14,15)9-6-7(10(12)13)3-4-8(9)11/h1,3-4,6H,5H2,(H,12,13)
InChIKeyXQOSNPKYCUNASM-UHFFFAOYSA-N
MW258.68 g/mol
LogP1.45
Rot. Bonds3

About 4-chloro-3-prop-2-ynylsulfonylbenzoic acid

4-chloro-3-prop-2-ynylsulfonylbenzoic acid (PubChem CID 43140976) has the molecular formula C10H7ClO4S and a molecular weight of 258.68 g/mol. Its IUPAC name is 4-chloro-3-prop-2-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-prop-2-ynylsulfonylbenzoic acid
PubChem CID43140976
Molecular FormulaC10H7ClO4S
Molecular Weight258.68 g/mol
Exact Mass257.98
IUPAC Name4-chloro-3-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H7ClO4S/c1-2-5-16(14,15)9-6-7(10(12)13)3-4-8(9)11/h1,3-4,6H,5H2,(H,12,13)
InChIKeyXQOSNPKYCUNASM-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-prop-2-ynylsulfonylbenzoic acid
CID 43141055
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-prop-2-ynylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-prop-2-ynylsulfonylbenzoic acid (CID 43140976) is 4-chloro-3-prop-2-ynylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-prop-2-ynylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-prop-2-ynylsulfonylbenzoic acid is C#CCS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-prop-2-ynylsulfonylbenzoic acid?
The InChIKey is XQOSNPKYCUNASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO4S/c1-2-5-16(14,15)9-6-7(10(12)13)3-4-8(9)11/h1,3-4,6H,5H2,(H,12,13).
What are the key properties of 4-chloro-3-prop-2-ynylsulfonylbenzoic acid?
4-chloro-3-prop-2-ynylsulfonylbenzoic acid has a molecular weight of 258.68 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-prop-2-ynylsulfonylbenzoic acid is sourced from PubChem (CID 43140976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).