sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride

C11H15NaO8S2 — CID 173257570

IUPACsodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride
SMILESCCCCOS(=O)(=O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C11H14O8S2.Na.H/c1-2-3-6-19-21(17,18)8-4-5-9(11(12)13)10(7-8)20(14,15)16;;/h4-5,7H,2-3,6H2,1H3,(H,12,13)(H,14,15,16);;/q;+1;-1
InChIKeyWWRHUWPWMHWSFR-UHFFFAOYSA-N
MW362.36 g/mol
LogP-1.75
Rot. Bonds7

About sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride

sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride (PubChem CID 173257570) has the molecular formula C11H15NaO8S2 and a molecular weight of 362.36 g/mol. Its IUPAC name is sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride
PubChem CID173257570
Molecular FormulaC11H15NaO8S2
Molecular Weight362.36 g/mol
Exact Mass362.01
IUPAC Namesodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride
SMILESCCCCOS(=O)(=O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C11H14O8S2.Na.H/c1-2-3-6-19-21(17,18)8-4-5-9(11(12)13)10(7-8)20(14,15)16;;/h4-5,7H,2-3,6H2,1H3,(H,12,13)(H,14,15,16);;/q;+1;-1
InChIKeyWWRHUWPWMHWSFR-UHFFFAOYSA-N
XLogP-1.75
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride
CID 173257947
3-butoxysulfonyl-4-hydroxybenzenesulfonic acid
CID 91205628
dibutyl benzene-1,3-disulfonate
CID 139702267
benzenesulfonic acid;pentyl benzenesulfonate
CID 175439111
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
butyl 4-tert-butylbenzenesulfonate
CID 22436743
2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate
CID 147579702
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130

Frequently Asked Questions

What is the IUPAC name of sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride?
The IUPAC name of sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride (CID 173257570) is sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride.
What is the SMILES notation for sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride?
The canonical SMILES for sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride is CCCCOS(=O)(=O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride?
The InChIKey is WWRHUWPWMHWSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O8S2.Na.H/c1-2-3-6-19-21(17,18)8-4-5-9(11(12)13)10(7-8)20(14,15)16;;/h4-5,7H,2-3,6H2,1H3,(H,12,13)(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride?
sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride has a molecular weight of 362.36 g/mol, XLogP of -1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride is sourced from PubChem (CID 173257570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).