2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid

C9H8O7S — CID 174800379

IUPAC2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=C1C(C(=O)O)=CC(S(=O)(=O)O)=CC1C(=O)O
InChIInChI=1S/C9H8O7S/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13/h2-3,6H,1H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyPWWYKZZIIBLZLW-UHFFFAOYSA-N
MW260.22 g/mol
LogP0.04
Rot. Bonds3

About 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid

2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174800379) has the molecular formula C9H8O7S and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174800379
Molecular FormulaC9H8O7S
Molecular Weight260.22 g/mol
Exact Mass260.00
IUPAC Name2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=C1C(C(=O)O)=CC(S(=O)(=O)O)=CC1C(=O)O
InChIInChI=1S/C9H8O7S/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13/h2-3,6H,1H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyPWWYKZZIIBLZLW-UHFFFAOYSA-N
XLogP0.04
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
CID 163879364
2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid
CID 174843516
(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid
CID 118358557
8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid
CID 87785453
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid
CID 57043742
benzenesulfonic acid
CID 87196622
49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,9,11,15,17,22,24,28,30,34,36,39,41,46-hexadecaene-5,11,17,23,29,35,41,47-octasulfonic acid
CID 130233864
5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid
CID 88695238
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
benzene;4-chlorobenzenesulfonic acid
CID 159988924
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174800379) is 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid is C=C1C(C(=O)O)=CC(S(=O)(=O)O)=CC1C(=O)O.
What is the InChIKey of 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is PWWYKZZIIBLZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O7S/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13/h2-3,6H,1H2,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 260.22 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174800379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).