disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride

C22H40Na2O7S2 — CID 175528122

IUPACdisodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1OS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H38O7S2.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-30(23,24)22-19-16-15-18-21(22)29-31(25,26)27;;;;/h15-16,18-19H,2-14,17,20H2,1H3,(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyWQHRHCLVPDVOLM-UHFFFAOYSA-N
MW526.67 g/mol
LogP0.29
Rot. Bonds19

About disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride

disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride (PubChem CID 175528122) has the molecular formula C22H40Na2O7S2 and a molecular weight of 526.67 g/mol. Its IUPAC name is disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride.

Molecular Properties

Compound Namedisodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride
PubChem CID175528122
Molecular FormulaC22H40Na2O7S2
Molecular Weight526.67 g/mol
Exact Mass526.20
IUPAC Namedisodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1OS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H38O7S2.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-30(23,24)22-19-16-15-18-21(22)29-31(25,26)27;;;;/h15-16,18-19H,2-14,17,20H2,1H3,(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyWQHRHCLVPDVOLM-UHFFFAOYSA-N
XLogP0.29
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 50.29
H-Bond Donors ≤ 51
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;hydride;tetradecyl benzenesulfonate
CID 173118998
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
tridecyl 2-methylbenzenesulfonate
CID 173454644
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 173257865
CID 173257865
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
calcium;decyl benzenesulfonate;hydride
CID 173115657
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768
tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid
CID 173456608
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341

Frequently Asked Questions

What is the IUPAC name of disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride?
The IUPAC name of disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride (CID 175528122) is disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride.
What is the SMILES notation for disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride?
The canonical SMILES for disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride is CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1OS(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride?
The InChIKey is WQHRHCLVPDVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7S2.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-30(23,24)22-19-16-15-18-21(22)29-31(25,26)27;;;;/h15-16,18-19H,2-14,17,20H2,1H3,(H,25,26,27);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride?
disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride has a molecular weight of 526.67 g/mol, XLogP of 0.29, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride is sourced from PubChem (CID 175528122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).