4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid

C9H16O8S2 — CID 173100332

IUPAC4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
SMILESCCC(C=C(C(=O)O)C(CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H16O8S2/c1-3-6(18(12,13)14)5-7(9(10)11)8(4-2)19(15,16)17/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyLNFYKBJEKABLNF-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.33
Rot. Bonds7

About 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid

4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid (PubChem CID 173100332) has the molecular formula C9H16O8S2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid.

Molecular Properties

Compound Name4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
PubChem CID173100332
Molecular FormulaC9H16O8S2
Molecular Weight316.35 g/mol
Exact Mass316.03
IUPAC Name4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
SMILESCCC(C=C(C(=O)O)C(CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H16O8S2/c1-3-6(18(12,13)14)5-7(9(10)11)8(4-2)19(15,16)17/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyLNFYKBJEKABLNF-UHFFFAOYSA-N
XLogP0.33
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87711400
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1-amino-1-sulfanylidenebutane-2-sulfonic acid
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4-oxononane-3-sulfonic acid
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2-ethylidene-3-sulfobutanedioic acid
CID 173449055
2-chlorosulfonylbutanoic acid
CID 21454133
2-methylsulfonylbutanoic acid
CID 18360997
1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
CID 22081134
2-sulfohexanoic acid
CID 71380963
2-ethylidene-3-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid?
The IUPAC name of 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid (CID 173100332) is 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid.
What is the SMILES notation for 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid?
The canonical SMILES for 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid is CCC(C=C(C(=O)O)C(CC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid?
The InChIKey is LNFYKBJEKABLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O8S2/c1-3-6(18(12,13)14)5-7(9(10)11)8(4-2)19(15,16)17/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,12,13,14)(H,15,16,17).
What are the key properties of 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid?
4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid is sourced from PubChem (CID 173100332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).