CID 67677271

C27H50NO7PS — CID 67677271

IUPAC—
SMILESCCCCCCCCCCS(=O)(=O)N[C@@H](CO)CCCCCC.O=P(=O)C(O)COCc1ccccc1
InChIInChI=1S/C18H39NO3S.C9H11O4P/c1-3-5-7-9-10-11-12-14-16-23(21,22)19-18(17-20)15-13-8-6-4-2;10-9(14(11)12)7-13-6-8-4-2-1-3-5-8/h18-20H,3-17H2,1-2H3;1-5,9-10H,6-7H2/t18-;/m1./s1
InChIKeyNIYADYOSDUYCNW-GMUIIQOCSA-N
MW563.74 g/mol
LogP6.07
Rot. Bonds22

About CID 67677271

CID 67677271 (PubChem CID 67677271) has the molecular formula C27H50NO7PS and a molecular weight of 563.74 g/mol.

Molecular Properties

Compound NameCID 67677271
PubChem CID67677271
Molecular FormulaC27H50NO7PS
Molecular Weight563.74 g/mol
Exact Mass563.30
IUPAC Name—
SMILESCCCCCCCCCCS(=O)(=O)N[C@@H](CO)CCCCCC.O=P(=O)C(O)COCc1ccccc1
InChIInChI=1S/C18H39NO3S.C9H11O4P/c1-3-5-7-9-10-11-12-14-16-23(21,22)19-18(17-20)15-13-8-6-4-2;10-9(14(11)12)7-13-6-8-4-2-1-3-5-8/h18-20H,3-17H2,1-2H3;1-5,9-10H,6-7H2/t18-;/m1./s1
InChIKeyNIYADYOSDUYCNW-GMUIIQOCSA-N
XLogP6.07
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 67677271 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 67676733
CID 67676733
CID 67677034
CID 67677034
N-(1-hydroxydecan-2-yl)decane-1-sulfonamide;oxido-oxo-(2-phenylmethoxyethoxy)phosphanium
CID 161269109
N-[(2R)-1-hydroxyhexan-2-yl]decane-1-sulfonamide;oxido-oxo-(2-phenylmethoxyethoxy)phosphanium
CID 163807610
N-(1-trityloxyoctan-2-yl)decane-1-sulfonamide
CID 23202661
[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
CID 67677785
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium
CID 57044122
N-ethyl-1-phenylmethoxyhexan-2-amine
CID 131008308
2-benzyloctoxymethylbenzene
CID 134979791
(2R)-2-(ethylsulfonylamino)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenylmethoxypropanamide
CID 10812084

Frequently Asked Questions

What is the IUPAC name of CID 67677271?
The IUPAC name of CID 67677271 (CID 67677271) is not available.
What is the SMILES notation for CID 67677271?
The canonical SMILES for CID 67677271 is CCCCCCCCCCS(=O)(=O)N[C@@H](CO)CCCCCC.O=P(=O)C(O)COCc1ccccc1.
What is the InChIKey of CID 67677271?
The InChIKey is NIYADYOSDUYCNW-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H39NO3S.C9H11O4P/c1-3-5-7-9-10-11-12-14-16-23(21,22)19-18(17-20)15-13-8-6-4-2;10-9(14(11)12)7-13-6-8-4-2-1-3-5-8/h18-20H,3-17H2,1-2H3;1-5,9-10H,6-7H2/t18-;/m1./s1.
What are the key properties of CID 67677271?
CID 67677271 has a molecular weight of 563.74 g/mol, XLogP of 6.07, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67677271 is sourced from PubChem (CID 67677271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).