4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium

C26H45NO6STi — CID 88715017

IUPAC4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium
SMILESCC(C)CCCCCCCCCCCCCC(C(=O)C(O)CO)S(=O)(=O)c1ccc(N)cc1.O=[Ti]
InChIInChI=1S/C26H45NO5S.O.Ti/c1-21(2)14-12-10-8-6-4-3-5-7-9-11-13-15-25(26(30)24(29)20-28)33(31,32)23-18-16-22(27)17-19-23;;/h16-19,21,24-25,28-29H,3-15,20,27H2,1-2H3;;
InChIKeyJNRSCIDJFROMIC-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.94
Rot. Bonds19

About 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium

4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium (PubChem CID 88715017) has the molecular formula C26H45NO6STi and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium
PubChem CID88715017
Molecular FormulaC26H45NO6STi
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium
SMILESCC(C)CCCCCCCCCCCCCC(C(=O)C(O)CO)S(=O)(=O)c1ccc(N)cc1.O=[Ti]
InChIInChI=1S/C26H45NO5S.O.Ti/c1-21(2)14-12-10-8-6-4-3-5-7-9-11-13-15-25(26(30)24(29)20-28)33(31,32)23-18-16-22(27)17-19-23;;/h16-19,21,24-25,28-29H,3-15,20,27H2,1-2H3;;
InChIKeyJNRSCIDJFROMIC-UHFFFAOYSA-N
XLogP4.94
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium?
The IUPAC name of 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium (CID 88715017) is 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium.
What is the SMILES notation for 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium?
The canonical SMILES for 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium is CC(C)CCCCCCCCCCCCCC(C(=O)C(O)CO)S(=O)(=O)c1ccc(N)cc1.O=[Ti].
What is the InChIKey of 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium?
The InChIKey is JNRSCIDJFROMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO5S.O.Ti/c1-21(2)14-12-10-8-6-4-3-5-7-9-11-13-15-25(26(30)24(29)20-28)33(31,32)23-18-16-22(27)17-19-23;;/h16-19,21,24-25,28-29H,3-15,20,27H2,1-2H3;;.
What are the key properties of 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium?
4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium has a molecular weight of 547.58 g/mol, XLogP of 4.94, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfonyl-1,2-dihydroxy-18-methylnonadecan-3-one;oxotitanium is sourced from PubChem (CID 88715017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).