2-chloro-4-pent-3-ynylsulfonylbenzoic acid

C12H11ClO4S — CID 107090518

IUPAC2-chloro-4-pent-3-ynylsulfonylbenzoic acid
SMILESCC#CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClO4S/c1-2-3-4-7-18(16,17)9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,4,7H2,1H3,(H,14,15)
InChIKeySVTISJRFFHKWOQ-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.23
Rot. Bonds4

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

2-chloro-4-pent-3-ynylsulfonylbenzoic acid (PubChem CID 107090518) has the molecular formula C12H11ClO4S and a molecular weight of 286.74 g/mol. Its IUPAC name is 2-chloro-4-pent-3-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-pent-3-ynylsulfonylbenzoic acid
PubChem CID107090518
Molecular FormulaC12H11ClO4S
Molecular Weight286.74 g/mol
Exact Mass286.01
IUPAC Name2-chloro-4-pent-3-ynylsulfonylbenzoic acid
SMILESCC#CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClO4S/c1-2-3-4-7-18(16,17)9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,4,7H2,1H3,(H,14,15)
InChIKeySVTISJRFFHKWOQ-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.23
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

2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090386
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pent-3-ynylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-pent-3-ynylsulfonylbenzoic acid (CID 107090518) is 2-chloro-4-pent-3-ynylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-pent-3-ynylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-pent-3-ynylsulfonylbenzoic acid is CC#CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-pent-3-ynylsulfonylbenzoic acid?
The InChIKey is SVTISJRFFHKWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4S/c1-2-3-4-7-18(16,17)9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,4,7H2,1H3,(H,14,15).
What are the key properties of 2-chloro-4-pent-3-ynylsulfonylbenzoic acid?
2-chloro-4-pent-3-ynylsulfonylbenzoic acid has a molecular weight of 286.74 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pent-3-ynylsulfonylbenzoic acid is sourced from PubChem (CID 107090518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).