sodium cyclohexa-1,5-diene-1-sulfonate

C6H7NaO3S — CID 23714006

IUPACsodium cyclohexa-1,5-diene-1-sulfonate
SMILESO=S(=O)([O-])C1=CCCC=C1.[Na+]
InChIInChI=1S/C6H8O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h2,4-5H,1,3H2,(H,7,8,9);/q;+1/p-1
InChIKeyDHJIYJJZBRHWKJ-UHFFFAOYSA-M
MW182.18 g/mol
LogP-2.23
Rot. Bonds1

About sodium cyclohexa-1,5-diene-1-sulfonate

sodium cyclohexa-1,5-diene-1-sulfonate (PubChem CID 23714006) has the molecular formula C6H7NaO3S and a molecular weight of 182.18 g/mol. Its IUPAC name is sodium cyclohexa-1,5-diene-1-sulfonate.

Molecular Properties

Compound Namesodium cyclohexa-1,5-diene-1-sulfonate
PubChem CID23714006
Molecular FormulaC6H7NaO3S
Molecular Weight182.18 g/mol
Exact Mass182.00
IUPAC Namesodium cyclohexa-1,5-diene-1-sulfonate
SMILESO=S(=O)([O-])C1=CCCC=C1.[Na+]
InChIInChI=1S/C6H8O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h2,4-5H,1,3H2,(H,7,8,9);/q;+1/p-1
InChIKeyDHJIYJJZBRHWKJ-UHFFFAOYSA-M
XLogP-2.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sulfonylbenzene
CID 18756164
Cyclohexa-1,3-diene-1-sulfonyl chloride
CID 23194369
Sodium 1,2-dihydrobenzene-3,5-disulfonate
CID 101365820
4-Fluorocyclohexa-1,5-diene-1-sulfinate
CID 89057958
2,6-Difluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 123139507
4-Fluorocyclohexa-1,3-diene-1-sulfinate
CID 123189194
1,6-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139641079
1,4-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139643842
1,3-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 151409203
1-Fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 153873601
5-Fluoro-6-sulfonylcyclohexa-1,3-diene
CID 154082560
1-Fluorocyclohexa-2,4-diene-1-sulfonic acid
CID 154431167

Frequently Asked Questions

What is the IUPAC name of sodium cyclohexa-1,5-diene-1-sulfonate?
The IUPAC name of sodium cyclohexa-1,5-diene-1-sulfonate (CID 23714006) is sodium cyclohexa-1,5-diene-1-sulfonate.
What is the SMILES notation for sodium cyclohexa-1,5-diene-1-sulfonate?
The canonical SMILES for sodium cyclohexa-1,5-diene-1-sulfonate is O=S(=O)([O-])C1=CCCC=C1.[Na+].
What is the InChIKey of sodium cyclohexa-1,5-diene-1-sulfonate?
The InChIKey is DHJIYJJZBRHWKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h2,4-5H,1,3H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium cyclohexa-1,5-diene-1-sulfonate?
sodium cyclohexa-1,5-diene-1-sulfonate has a molecular weight of 182.18 g/mol, XLogP of -2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cyclohexa-1,5-diene-1-sulfonate is sourced from PubChem (CID 23714006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).