disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate

C12H10Na2O6S2 — CID 87814814

IUPACdisodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
SMILESO=S(=O)([O-])C1(S(=O)(=O)[O-])C=CC(c2ccccc2)=CC1.[Na+].[Na+]
InChIInChI=1S/C12H12O6S2.2Na/c13-19(14,15)12(20(16,17)18)8-6-11(7-9-12)10-4-2-1-3-5-10;;/h1-8H,9H2,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
InChIKeyDTRXRUSTPUOMMC-UHFFFAOYSA-L
MW360.32 g/mol
LogP-5.18
Rot. Bonds3

About disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate

disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate (PubChem CID 87814814) has the molecular formula C12H10Na2O6S2 and a molecular weight of 360.32 g/mol. Its IUPAC name is disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate.

Molecular Properties

Compound Namedisodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
PubChem CID87814814
Molecular FormulaC12H10Na2O6S2
Molecular Weight360.32 g/mol
Exact Mass359.97
IUPAC Namedisodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
SMILESO=S(=O)([O-])C1(S(=O)(=O)[O-])C=CC(c2ccccc2)=CC1.[Na+].[Na+]
InChIInChI=1S/C12H12O6S2.2Na/c13-19(14,15)12(20(16,17)18)8-6-11(7-9-12)10-4-2-1-3-5-10;;/h1-8H,9H2,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
InChIKeyDTRXRUSTPUOMMC-UHFFFAOYSA-L
XLogP-5.18
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-5.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid
CID 88525884
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 87321478
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
N,1-dimethyl-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175218489
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
CID 172735714
CID 172735714
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
trimethoxy-(4-phenyl-1-trimethoxysilylcyclohexa-2,4-dien-1-yl)silane
CID 137350344
4-[1-(4-aminophenyl)-4-phenylcyclohexa-2,4-dien-1-yl]aniline
CID 70010989

Frequently Asked Questions

What is the IUPAC name of disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate?
The IUPAC name of disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate (CID 87814814) is disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate.
What is the SMILES notation for disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate?
The canonical SMILES for disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate is O=S(=O)([O-])C1(S(=O)(=O)[O-])C=CC(c2ccccc2)=CC1.[Na+].[Na+].
What is the InChIKey of disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate?
The InChIKey is DTRXRUSTPUOMMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12O6S2.2Na/c13-19(14,15)12(20(16,17)18)8-6-11(7-9-12)10-4-2-1-3-5-10;;/h1-8H,9H2,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate?
disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate has a molecular weight of 360.32 g/mol, XLogP of -5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate is sourced from PubChem (CID 87814814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).