CID 87702131

C9H10NaO3S — CID 87702131

IUPAC—
SMILESC=COS(=O)(=O)c1ccc(C)cc1.[Na]
InChIInChI=1S/C9H10O3S.Na/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;/h3-7H,1H2,2H3;
InChIKeyHIMSZPVHDPPXHO-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.46
Rot. Bonds3

About CID 87702131

CID 87702131 (PubChem CID 87702131) has the molecular formula C9H10NaO3S and a molecular weight of 221.23 g/mol.

Molecular Properties

Compound NameCID 87702131
PubChem CID87702131
Molecular FormulaC9H10NaO3S
Molecular Weight221.23 g/mol
Exact Mass221.02
IUPAC Name—
SMILESC=COS(=O)(=O)c1ccc(C)cc1.[Na]
InChIInChI=1S/C9H10O3S.Na/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;/h3-7H,1H2,2H3;
InChIKeyHIMSZPVHDPPXHO-UHFFFAOYSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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(4-methylphenyl)sulfonyl prop-2-enoate
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amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 87212308
2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate
CID 85308567

Frequently Asked Questions

What is the IUPAC name of CID 87702131?
The IUPAC name of CID 87702131 (CID 87702131) is not available.
What is the SMILES notation for CID 87702131?
The canonical SMILES for CID 87702131 is C=COS(=O)(=O)c1ccc(C)cc1.[Na].
What is the InChIKey of CID 87702131?
The InChIKey is HIMSZPVHDPPXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.Na/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;/h3-7H,1H2,2H3;.
What are the key properties of CID 87702131?
CID 87702131 has a molecular weight of 221.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702131 is sourced from PubChem (CID 87702131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).