2-sulfonatobutanoate

C4H6O5S-2 — CID 20658667

IUPAC2-sulfonatobutanoate
SMILESCCC(C(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-2
InChIKeyFYKCKCYYMXDNHZ-UHFFFAOYSA-L
MW166.15 g/mol
LogP-1.94
Rot. Bonds3

About 2-sulfonatobutanoate

2-sulfonatobutanoate (PubChem CID 20658667) has the molecular formula C4H6O5S-2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 2-sulfonatobutanoate.

Molecular Properties

Compound Name2-sulfonatobutanoate
PubChem CID20658667
Molecular FormulaC4H6O5S-2
Molecular Weight166.15 g/mol
Exact Mass165.99
IUPAC Name2-sulfonatobutanoate
SMILESCCC(C(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-2
InChIKeyFYKCKCYYMXDNHZ-UHFFFAOYSA-L
XLogP-1.94
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(chlorosulfonyl)butanoate
CID 10608119
Methyl 3-(chlorosulfonyl)propanoate
CID 4962888
Sodium 3-methoxy-3-oxopropane-1-sulfonate
CID 57659405
3-Sulfopropanoate
CID 45479302
Butanoic acid, 3-sulfino-, disodium salt
CID 12578932
Methyl 4-(fluorosulfonyl)butanoate
CID 122236107
Methyl 2-(chlorosulfonyl)propanoate
CID 12225101
Methyl 3-(chlorosulfonyl)butanoate
CID 43536539
Butansaure Sulfonsaure
CID 423755
Methylsulfonyl butanoate
CID 21440296
sulfo-buttersaures Natrium
CID 129643254
4-Fluoro-2,2-dioxooxathian-6-one
CID 59845299

Frequently Asked Questions

What is the IUPAC name of 2-sulfonatobutanoate?
The IUPAC name of 2-sulfonatobutanoate (CID 20658667) is 2-sulfonatobutanoate.
What is the SMILES notation for 2-sulfonatobutanoate?
The canonical SMILES for 2-sulfonatobutanoate is CCC(C(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of 2-sulfonatobutanoate?
The InChIKey is FYKCKCYYMXDNHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H8O5S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-2.
What are the key properties of 2-sulfonatobutanoate?
2-sulfonatobutanoate has a molecular weight of 166.15 g/mol, XLogP of -1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonatobutanoate is sourced from PubChem (CID 20658667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).