sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate

C24H23NaO7S2 — CID 174934330

IUPACsodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
SMILESC=O.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Na+]
InChIInChI=1S/C13H14O3S.C10H8O3S.CH2O.Na/c1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h3-10H,1-2H3;1-7H,(H,11,12,13);1H2;/q;;;+1/p-1
InChIKeyHFJDNVMAGBSIHD-UHFFFAOYSA-M
MW510.57 g/mol
LogP1.52
Rot. Bonds4

About sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate

sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (PubChem CID 174934330) has the molecular formula C24H23NaO7S2 and a molecular weight of 510.57 g/mol. Its IUPAC name is sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
PubChem CID174934330
Molecular FormulaC24H23NaO7S2
Molecular Weight510.57 g/mol
Exact Mass510.08
IUPAC Namesodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
SMILESC=O.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Na+]
InChIInChI=1S/C13H14O3S.C10H8O3S.CH2O.Na/c1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h3-10H,1-2H3;1-7H,(H,11,12,13);1H2;/q;;;+1/p-1
InChIKeyHFJDNVMAGBSIHD-UHFFFAOYSA-M
XLogP1.52
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 159550616
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
sodium;formamide;naphthalene-1-sulfonate
CID 159698402
2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 158611050
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
Dialuminumtris[methylenebisnaphthalenesulfonate]
CID 118856365
hydroxy-[(1S,2S)-2-hydroxy-1-naphthalen-1-ylsulfonyloxypropoxy]-oxophosphanium
CID 88613899
sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942
tert-butyl naphthalene-1-sulfonate
CID 22062611
disodium;anthracene-1,5-disulfonate
CID 87786614
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116

Frequently Asked Questions

What is the IUPAC name of sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The IUPAC name of sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (CID 174934330) is sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.
What is the SMILES notation for sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The canonical SMILES for sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is C=O.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Na+].
What is the InChIKey of sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The InChIKey is HFJDNVMAGBSIHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3S.C10H8O3S.CH2O.Na/c1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h3-10H,1-2H3;1-7H,(H,11,12,13);1H2;/q;;;+1/p-1.
What are the key properties of sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate has a molecular weight of 510.57 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is sourced from PubChem (CID 174934330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).