3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid

C12H15ClO6S2 — CID 176825748

IUPAC3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
SMILESCCC(C)S(=O)(=O)c1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C12H15ClO6S2/c1-4-7(2)21(18,19)11-9(20(3,16)17)6-5-8(10(11)13)12(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyHFLZTJIDRMLUTK-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.01
Rot. Bonds5

About 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid

3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid (PubChem CID 176825748) has the molecular formula C12H15ClO6S2 and a molecular weight of 354.83 g/mol. Its IUPAC name is 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
PubChem CID176825748
Molecular FormulaC12H15ClO6S2
Molecular Weight354.83 g/mol
Exact Mass354.00
IUPAC Name3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
SMILESCCC(C)S(=O)(=O)c1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C12H15ClO6S2/c1-4-7(2)21(18,19)11-9(20(3,16)17)6-5-8(10(11)13)12(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyHFLZTJIDRMLUTK-UHFFFAOYSA-N
XLogP2.01
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
3-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
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2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
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2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
CID 18974775
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
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2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
CID 176825730
2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide
CID 170946096
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid
CID 149137803
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid (CID 176825748) is 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid is CCC(C)S(=O)(=O)c1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl.
What is the InChIKey of 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid?
The InChIKey is HFLZTJIDRMLUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO6S2/c1-4-7(2)21(18,19)11-9(20(3,16)17)6-5-8(10(11)13)12(14)15/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid?
3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid has a molecular weight of 354.83 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 176825748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).