2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid

C13H17ClO4S — CID 107090395

IUPAC2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
SMILESCC(C)(C)CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClO4S/c1-13(2,3)6-7-19(17,18)9-4-5-10(12(15)16)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyCAIVJLSDZYBRGB-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.25
Rot. Bonds4

About 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid

2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid (PubChem CID 107090395) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
PubChem CID107090395
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Name2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
SMILESCC(C)(C)CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClO4S/c1-13(2,3)6-7-19(17,18)9-4-5-10(12(15)16)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyCAIVJLSDZYBRGB-UHFFFAOYSA-N
XLogP3.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid
CID 123199983
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid (CID 107090395) is 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid is CC(C)(C)CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid?
The InChIKey is CAIVJLSDZYBRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-13(2,3)6-7-19(17,18)9-4-5-10(12(15)16)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid?
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid has a molecular weight of 304.80 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid is sourced from PubChem (CID 107090395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).