2-chlorosulfonyl-3-methylbutanoic acid

C5H9ClO4S — CID 23461312

IUPAC2-chlorosulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-3(2)4(5(7)8)11(6,9)10/h3-4H,1-2H3,(H,7,8)
InChIKeyKBJRWTSWYVUBSM-UHFFFAOYSA-N
MW200.64 g/mol
LogP0.66
Rot. Bonds3

About 2-chlorosulfonyl-3-methylbutanoic acid

2-chlorosulfonyl-3-methylbutanoic acid (PubChem CID 23461312) has the molecular formula C5H9ClO4S and a molecular weight of 200.64 g/mol. Its IUPAC name is 2-chlorosulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-chlorosulfonyl-3-methylbutanoic acid
PubChem CID23461312
Molecular FormulaC5H9ClO4S
Molecular Weight200.64 g/mol
Exact Mass199.99
IUPAC Name2-chlorosulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-3(2)4(5(7)8)11(6,9)10/h3-4H,1-2H3,(H,7,8)
InChIKeyKBJRWTSWYVUBSM-UHFFFAOYSA-N
XLogP0.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Sulfobutanoic acid
CID 21206169
2-Methyl-3-sulfinopropanoic acid
CID 2828757
Butansaure Sulfonsaure
CID 423755
2,3-Dicarboxypropylsulfonic acid
CID 21559778
3-Sulfinobutanoic acid
CID 11971087
3-Methanesulfonyl-2-methylbutanoic acid
CID 13952298
4-(Fluoromethylsulfonyl)-2-methylbutanoic acid
CID 84720985
Methyl 3-(chlorosulfonyl)-2-methylbutanoate
CID 131570601
Methyl 4-chlorosulfonyl-3-methylbutanoate
CID 177799422
3-Sulfobutanoic acid
CID 316238
1-Hydroxy-1-oxobutane-2-sulfonate
CID 4595738
(2S)-2-(sulfomethyl)butanedioic acid
CID 11481266

Frequently Asked Questions

What is the IUPAC name of 2-chlorosulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-chlorosulfonyl-3-methylbutanoic acid (CID 23461312) is 2-chlorosulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-chlorosulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-chlorosulfonyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)Cl.
What is the InChIKey of 2-chlorosulfonyl-3-methylbutanoic acid?
The InChIKey is KBJRWTSWYVUBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO4S/c1-3(2)4(5(7)8)11(6,9)10/h3-4H,1-2H3,(H,7,8).
What are the key properties of 2-chlorosulfonyl-3-methylbutanoic acid?
2-chlorosulfonyl-3-methylbutanoic acid has a molecular weight of 200.64 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorosulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 23461312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).