CID 173193298

C9H14Na2O7S — CID 173193298

IUPAC—
SMILESC=C.C=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C7H10O7S.C2H4.2Na/c1-2-3-7(6(10)11,4-5(8)9)15(12,13)14;1-2;;/h2H,1,3-4H2,(H,8,9)(H,10,11)(H,12,13,14);1-2H2;;
InChIKeyCETVNCFBWSOLHN-UHFFFAOYSA-N
MW312.25 g/mol
LogP-0.21
Rot. Bonds6

About CID 173193298

CID 173193298 (PubChem CID 173193298) has the molecular formula C9H14Na2O7S and a molecular weight of 312.25 g/mol.

Molecular Properties

Compound NameCID 173193298
PubChem CID173193298
Molecular FormulaC9H14Na2O7S
Molecular Weight312.25 g/mol
Exact Mass312.03
IUPAC Name—
SMILESC=C.C=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C7H10O7S.C2H4.2Na/c1-2-3-7(6(10)11,4-5(8)9)15(12,13)14;1-2;;/h2H,1,3-4H2,(H,8,9)(H,10,11)(H,12,13,14);1-2H2;;
InChIKeyCETVNCFBWSOLHN-UHFFFAOYSA-N
XLogP-0.21
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-prop-2-enyl-2-sulfobutanedioic acid
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2-decyl-2-sulfobutanedioic acid
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2-hydroxyacetic acid;2-hydroxy-2-prop-2-enylpent-4-enoic acid
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3-methoxycarbonyl-3-sulfohept-5-enoic acid
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2-pent-4-enoxy-2-sulfobutanedioic acid
CID 87520971
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
CID 87552861
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
but-3-enoic acid;sulfuric acid
CID 87373537
magnesium;2,2-disulfobutanedioic acid;hydride
CID 175074365
4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
CID 22000775

Frequently Asked Questions

What is the IUPAC name of CID 173193298?
The IUPAC name of CID 173193298 (CID 173193298) is not available.
What is the SMILES notation for CID 173193298?
The canonical SMILES for CID 173193298 is C=C.C=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 173193298?
The InChIKey is CETVNCFBWSOLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7S.C2H4.2Na/c1-2-3-7(6(10)11,4-5(8)9)15(12,13)14;1-2;;/h2H,1,3-4H2,(H,8,9)(H,10,11)(H,12,13,14);1-2H2;;.
What are the key properties of CID 173193298?
CID 173193298 has a molecular weight of 312.25 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173193298 is sourced from PubChem (CID 173193298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).